Np mrd loader

Showing NP-Card for Pinnatoxin B (NP0025427)

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Record Information
Version1.0
Created at2021-06-19 17:33:31 UTC
Updated at2021-06-29 23:50:23 UTC
NP-MRD IDNP0025427
Secondary Accession NumbersNone
Natural Product Identification
Common NamePinnatoxin B
Provided ByJEOL DatabaseJEOL Logo
Description(2R)-2-amino-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]Hentetraconta-20,29-dien-29-yl]acetic acid belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom. Pinnatoxin B is found in Pinna muricata. It was first documented in 2001 (Takada, N., et al.). Based on a literature review very few articles have been published on (2R)-2-amino-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1¹,³³.1³,⁷.1⁷,¹⁰.1¹⁰,¹⁴.0²⁰,²⁶.0²⁶,³¹]Hentetraconta-20,29-dien-29-yl]acetic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025427 (Pinnatoxin B)


  Mrv1652306192119333D          

117124  0  0  0  0            999 V2000
    3.0623    1.4599    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.3749    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.3010    4.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1676    0.3178    2.8848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6364   -1.0719    2.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3920   -1.1059    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.6064    0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.7819   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0903   -2.9707   -1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512   -3.1742   -2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -2.8078   -0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3732   -3.7582    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -1.3353   -0.0957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8799   -0.6072    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5608   -0.9108    2.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0294   -0.5005    2.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3161    0.8455    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.3488    2.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7970    2.8574    2.2559 N   0  3  0  0  0  4  0  0  0  0  0  0
   -7.6653    0.8996    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -0.3012    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    1.9194    0.2665 O   0  5  0  0  0  1  0  0  0  0  0  0
   -4.3825    1.5022    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.9802    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4379    1.5802   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3289   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    2.4481   -1.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839    2.0136   -2.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3074    1.0927   -2.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6458    0.6541   -4.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9833   -0.0659   -4.1983 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0666    0.7480   -3.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6251    1.0815   -2.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6484    1.9262   -1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5510    0.8807   -0.7187 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5596   -0.2195   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0219    0.0771    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.7362    1.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9012   -2.1340    0.6641 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3182   -2.6494    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1904   -1.6540   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6054   -1.6844    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -2.1388   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.8424    2.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5163   -0.1498   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.8147   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.3043   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4509    3.6910    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2530    4.8162    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    3.9817    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016    5.3482    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    3.0975   -0.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    3.2847   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.5051    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    2.3336    4.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    1.1654    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.5793    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.8562    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.8821    3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -1.5348    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -1.7318    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.9870   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -0.8705   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.8745   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -2.3126   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -3.3145   -3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -4.0642   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -3.1484   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -3.6527    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -4.7983    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -3.5990    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -0.7710   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -1.2982    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -1.9643    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2957   -0.4754    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -1.2646    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    0.9845    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3386    1.4069    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.1318   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    1.5050   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    2.9199   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.2186   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    0.0155   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.5407   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -0.2239   -5.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.0576   -3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.1725   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    1.6733   -4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.6378   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    2.5079   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.5433   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9871   -0.2128    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.8466    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -2.0876   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.6253   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -2.8180    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -2.7141    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3214   -1.1443   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.9914   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9200   -0.9878    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    4.2117   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    2.7593   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.8172    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    5.0687    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    4.5102    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.7220    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    3.8659    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    5.4092   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    3.4381   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  19   1  22  -1
M  END
Download

3D MOL for NP0025427 (Pinnatoxin B)

     RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
    3.0623    1.4599    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.3749    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.3010    4.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.3178    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -1.0719    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -1.1059    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.6064    0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.7819   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -2.9707   -1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512   -3.1742   -2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -2.8078   -0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3732   -3.7582    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -1.3353   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.6072    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5608   -0.9108    2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -0.5005    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.8455    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.3488    2.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7970    2.8574    2.2559 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.6653    0.8996    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -0.3012    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    1.9194    0.2665 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3825    1.5022    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.9802    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4379    1.5802   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3289   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    2.4481   -1.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839    2.0136   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.0927   -2.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6458    0.6541   -4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.0659   -4.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    0.7480   -3.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    1.0815   -2.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6484    1.9262   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    0.8807   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -0.2195   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0219    0.0771    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.7362    1.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9012   -2.1340    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182   -2.6494    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -1.6540   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6054   -1.6844    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -2.1388   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.8424    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.1498   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.8147   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.3043   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    3.6910    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2530    4.8162    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    3.9817    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016    5.3482    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    3.0975   -0.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    3.2847   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.5051    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    2.3336    4.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    1.1654    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.5793    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.8562    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.8821    3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -1.5348    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -1.7318    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.9870   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -0.8705   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.8745   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -2.3126   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -3.3145   -3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -4.0642   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -3.1484   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -3.6527    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -4.7983    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -3.5990    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -0.7710   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -1.2982    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -1.9643    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.3569    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -0.4754    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -1.2646    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    0.9845    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    3.3153    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747    3.1047    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031    3.1403    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    2.4585    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    1.4069    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6994    1.5050   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    2.9199   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.2186   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    0.0155   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.5407   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -0.2239   -5.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.0576   -3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.1725   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    1.6733   -4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.6378   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    2.5079   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.5433   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.2695    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.2128    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.8466    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -2.0876   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.6253   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -2.8180    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -2.7141    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -1.2577    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.1443   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.9914   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -1.7267    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2315    2.7593   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.8172    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    5.0687    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    4.5102    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.7220    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    3.8659    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    5.4092   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    3.4381   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49112  1  0
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 43106  1  0
  1 54  1  0
  1 55  1  0
 51116  1  0
M  CHG  2  19   1  22  -1
M  END
Download

3D SDF for NP0025427 (Pinnatoxin B)


  Mrv1652306192119333D          

117124  0  0  0  0            999 V2000
    3.0623    1.4599    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.3749    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.3010    4.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1676    0.3178    2.8848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6364   -1.0719    2.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3920   -1.1059    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.6064    0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.7819   -1.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0903   -2.9707   -1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512   -3.1742   -2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -2.8078   -0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3732   -3.7582    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -1.3353   -0.0957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8799   -0.6072    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5608   -0.9108    2.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0294   -0.5005    2.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3161    0.8455    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.3488    2.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7970    2.8574    2.2559 N   0  3  0  0  0  4  0  0  0  0  0  0
   -7.6653    0.8996    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -0.3012    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    1.9194    0.2665 O   0  5  0  0  0  1  0  0  0  0  0  0
   -4.3825    1.5022    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.9802    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4379    1.5802   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3289   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    2.4481   -1.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839    2.0136   -2.7290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3074    1.0927   -2.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6458    0.6541   -4.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9833   -0.0659   -4.1983 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0666    0.7480   -3.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6251    1.0815   -2.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6484    1.9262   -1.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5510    0.8807   -0.7187 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5596   -0.2195   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0219    0.0771    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.7362    1.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9012   -2.1340    0.6641 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3182   -2.6494    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1904   -1.6540   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6054   -1.6844    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -2.1388   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.8424    2.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5163   -0.1498   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.8147   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.3043   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4509    3.6910    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2530    4.8162    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    3.9817    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016    5.3482    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    3.0975   -0.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    3.2847   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.5051    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    2.3336    4.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    1.1654    4.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.5793    4.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.8562    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    0.8821    3.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -1.5348    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2315   -1.7318    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -1.9870   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -0.8705   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.8745   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9976   -2.3126   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -3.3145   -3.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -4.0642   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -3.1484   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925   -3.6527    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -4.7983    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -3.5990    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -0.7710   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -1.2982    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -1.9643    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.3569    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -0.4754    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -1.2646    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    0.9845    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    3.3153    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747    3.1047    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031    3.1403    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    2.4585    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    1.4069    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.1318   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    1.5050   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    2.9199   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.2186   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    0.0155   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.5407   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -0.2239   -5.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.0576   -3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.1725   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    1.6733   -4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.6378   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    2.5079   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.5433   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.2695    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.2128    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.8466    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -2.0876   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.6253   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -2.8180    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -2.7141    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -1.2577    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.1443   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.9914   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -1.7267    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -0.9878    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    4.2117   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    2.7593   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.8172    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    5.0687    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    4.5102    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.7220    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    3.8659    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    5.4092   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    3.4381   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 45  1  0  0  0  0
 50 48  1  0  0  0  0
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  9 64  1  1  0  0  0
 11 68  1  6  0  0  0
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 13 73  1  0  0  0  0
 25 84  1  6  0  0  0
 52117  1  6  0  0  0
 50115  1  1  0  0  0
 48111  1  1  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  4 58  1  0  0  0  0
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 44107  1  0  0  0  0
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 49114  1  0  0  0  0
 43106  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 51116  1  0  0  0  0
M  CHG  2  19   1  22  -1
M  END
> <DATABASE_ID>
NP0025427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]2([H])O[C@]3(O[C@@]2([H])[C@@]2([H])C([H])=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]4(O[C@@]5(O[C@]([H])(C([H])([H])C([H])([H])C5([H])[H])C3([H])[H])C([H])([H])C4([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C([O-])=O)[N+]([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30+,31+,33+,34+,35-,36+,38+,39+,40+,41+,42+/m0/s1

> <INCHI_KEY>
HSMXADLEHIWNJP-CINYWUSPSA-N

> <FORMULA>
C42H64N2O9

> <MOLECULAR_WEIGHT>
740.979

> <EXACT_MASS>
740.461181649

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93321145083294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-azaniumyl-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]acetate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
3.377009174875561

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.059433248838147

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9619069496814858

> <JCHEM_PKA_STRONGEST_BASIC>
8.9962191731503

> <JCHEM_POLAR_SURFACE_AREA>
166.73999999999998

> <JCHEM_REFRACTIVITY>
220.4235

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-ammonio[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025427 (Pinnatoxin B)

     RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
    3.0623    1.4599    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    0.3749    3.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.3010    4.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.3178    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -1.0719    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -1.1059    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.6064    0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.7819   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903   -2.9707   -1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512   -3.1742   -2.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776   -2.8078   -0.4442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3732   -3.7582    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954   -1.3353   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.6072    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5608   -0.9108    2.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294   -0.5005    2.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3161    0.8455    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.3488    2.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7970    2.8574    2.2559 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.6653    0.8996    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -0.3012    0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    1.9194    0.2665 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.3825    1.5022    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.9802    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4379    1.5802   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3289   -0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    2.4481   -1.4036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0839    2.0136   -2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.0927   -2.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6458    0.6541   -4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -0.0659   -4.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666    0.7480   -3.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    1.0815   -2.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6484    1.9262   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510    0.8807   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -0.2195   -0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0219    0.0771    0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.7362    1.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9012   -2.1340    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182   -2.6494    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -1.6540   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6054   -1.6844    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016   -2.1388   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -0.8424    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.1498   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    1.8147   -2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    3.3043   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    3.6910    0.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2530    4.8162    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    3.9817    0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016    5.3482    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5140   -3.5990    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7657   -1.2982    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -1.9643    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -0.3569    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -0.4754    3.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683   -1.2646    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1207    0.9845    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9315    3.3153    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747    3.1047    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6031    3.1403    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    2.4585    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    1.4069    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.1318   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994    1.5050   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    2.9199   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.2186   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8502    0.0155   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.5407   -4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -0.2239   -5.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -1.0576   -3.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.1725   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    1.6733   -4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.6378   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    2.5079   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.5433   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    1.2695    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.2128    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.8466    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -2.0876   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.6253   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -2.8180    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -2.7141    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -1.2577    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.1443   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.9914   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -1.7267    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -0.9878    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    4.2117   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    2.7593   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.8172    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    5.0687    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    4.5102    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    5.7220    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208    3.8659    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    5.4092   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    3.4381   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 45  1  0
 50 48  1  0
 33 32  1  6
 48 47  1  0
 27 47  1  1
 14 15  1  1
  6  5  1  0
 24 23  1  0
  5  4  1  0
 23 17  2  0
  4  3  1  0
 17 16  1  0
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 16 15  1  0
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 33 46  1  0
 44 38  1  0
 38 39  1  0
 32 31  1  0
  8  9  1  0
  9 11  1  0
 39 40  1  0
 40 41  1  0
 41 36  1  0
 36 37  1  0
 33 34  1  0
 29 28  1  0
 27 28  1  0
  8  7  1  0
 17 18  1  0
 34 35  1  0
 18 19  1  0
 11 13  1  0
 18 20  1  0
 36 35  1  6
 20 22  1  0
  7  6  2  0
 20 21  2  0
 11 12  1  0
  6 14  1  0
 24 83  1  1
 14 24  1  0
 41 42  1  0
 24 25  1  0
  9 10  1  0
 31 30  1  0
 52 53  1  0
 27 53  1  0
 25 52  1  0
 48 49  1  0
 30 29  1  0
 41 43  1  6
 52 50  1  0
  2  1  2  3
 50 51  1  0
 25 26  1  0
 27 26  1  0
 33 45  1  0
 38 37  1  0
 14 13  1  0
 29 46  1  0
 32 92  1  0
 32 93  1  0
 31 90  1  0
 31 91  1  0
 30 88  1  0
 30 89  1  0
 29 87  1  1
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 23 82  1  0
 16 76  1  0
 16 77  1  0
 15 74  1  0
 15 75  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  1
 11 68  1  6
 13 72  1  0
 13 73  1  0
 25 84  1  6
 52117  1  6
 50115  1  1
 48111  1  1
 47109  1  0
 47110  1  0
  5 60  1  0
  5 61  1  0
  4 58  1  0
  4 59  1  0
  3 56  1  0
  3 57  1  0
 44107  1  0
 44108  1  0
 38 98  1  1
 39 99  1  0
 39100  1  0
 40101  1  0
 40102  1  0
 28 85  1  0
 28 86  1  0
 18 78  1  1
 19 79  1  0
 19 80  1  0
 19 81  1  0
 12 69  1  0
 12 70  1  0
 12 71  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 10 65  1  0
 10 66  1  0
 10 67  1  0
 49112  1  0
 49113  1  0
 49114  1  0
 43106  1  0
  1 54  1  0
  1 55  1  0
 51116  1  0
M  CHG  2  19   1  22  -1
M  END
Download

PDB for NP0025427 (Pinnatoxin B)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.062   1.460   3.785  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   0.375   3.545  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.869   0.301   4.016  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.168   0.318   2.885  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.636  -1.072   2.472  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.392  -1.106   1.127  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.683  -1.606   0.178  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.136  -1.782  -1.183  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.090  -2.971  -1.295  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.451  -3.174  -2.773  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.378  -2.808  -0.444  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.373  -3.758   0.754  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.695  -1.335  -0.096  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.880  -0.607   1.037  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.561  -0.911   2.421  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.029  -0.500   2.529  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.316   0.846   1.911  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.731   1.349   2.151  0.00  0.00           C+0
HETATM   19  N   UNK     0      -6.797   2.857   2.256  0.00  0.00           N+1
HETATM   20  C   UNK     0      -7.665   0.900   0.974  0.00  0.00           C+0
HETATM   21  O   UNK     0      -8.009  -0.301   0.925  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.972   1.919   0.267  0.00  0.00           O-1
HETATM   23  C   UNK     0      -4.383   1.502   1.191  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.973   0.980   0.885  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.438   1.580  -0.446  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.036   1.329  -0.645  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.537   2.448  -1.404  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.084   2.014  -2.729  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.307   1.093  -2.672  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.646   0.654  -4.108  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.983  -0.066  -4.198  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.067   0.748  -3.497  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.625   1.081  -2.066  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.648   1.926  -1.321  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.551   0.881  -0.719  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.560  -0.220  -0.341  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.022   0.077   0.946  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.887  -0.736   1.311  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.901  -2.134   0.664  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.318  -2.649   0.476  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.190  -1.654  -0.321  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.605  -1.684   0.274  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.302  -2.139  -1.672  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.889  -0.842   2.853  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.516  -0.150  -1.339  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.401   1.815  -2.103  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.336   3.304  -0.477  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.451   3.691   0.798  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.253   4.816   1.555  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.941   3.982   0.509  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.102   5.348   0.106  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.526   3.098  -0.613  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.668   3.285  -1.749  0.00  0.00           O+0
HETATM   54  H   UNK     0       4.097   1.505   3.456  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.671   2.334   4.296  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.665   1.165   4.662  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.735  -0.579   4.656  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.221   0.856   2.016  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.033   0.882   3.247  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.234  -1.535   3.261  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.232  -1.732   2.365  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.248  -1.987  -1.795  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.559  -0.871  -1.610  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.556  -3.874  -0.972  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.998  -2.313  -3.172  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.550  -3.314  -3.379  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.077  -4.064  -2.901  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.223  -3.148  -1.061  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.293  -3.653   1.338  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.328  -4.798   0.411  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.514  -3.599   1.410  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.636  -0.771  -1.030  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.766  -1.298   0.131  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.465  -1.964   2.698  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.037  -0.357   3.211  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.296  -0.475   3.593  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.668  -1.265   2.073  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.121   0.985   3.107  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.931   3.315   2.527  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.075   3.105   1.276  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.603   3.140   2.815  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.655   2.458   0.754  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.339   1.407   1.667  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.954   1.132  -1.302  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.699   1.505  -3.309  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.339   2.920  -3.296  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.087   0.219  -2.049  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.850   0.016  -4.509  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.702   1.541  -4.754  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.255  -0.224  -5.248  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.898  -1.058  -3.739  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.999   0.173  -3.505  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.234   1.673  -4.061  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.177   2.638  -1.963  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.165   2.508  -0.526  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.256   0.543  -1.486  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.116   1.270   0.134  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.987  -0.213   0.972  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.305  -2.847   1.246  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.412  -2.088  -0.317  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.288  -3.625  -0.023  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.742  -2.818   1.475  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.979  -2.714   0.326  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.629  -1.258   1.282  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.321  -1.144  -0.354  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.421  -1.991  -2.071  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.337  -1.727   3.190  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.920  -0.988   3.204  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.653   4.212  -1.005  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.232   2.759  -0.161  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.433   2.817   1.456  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.293   5.069   2.470  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.265   4.510   1.843  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.340   5.722   0.946  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.521   3.866   1.431  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.736   5.409  -0.799  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.527   3.438  -0.893  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2    3   44    1                                                  
CONECT    3    4    2   56   57                                             
CONECT    4    5    3   58   59                                             
CONECT    5    6    4   60   61                                             
CONECT    6    5    7   14                                                  
CONECT    7    8    6                                                       
CONECT    8    9    7   62   63                                             
CONECT    9    8   11   10   64                                             
CONECT   10    9   65   66   67                                             
CONECT   11    9   13   12   68                                             
CONECT   12   11   69   70   71                                             
CONECT   13   11   14   72   73                                             
CONECT   14   15    6   24   13                                             
CONECT   15   14   16   74   75                                             
CONECT   16   17   15   76   77                                             
CONECT   17   23   16   18                                                  
CONECT   18   17   19   20   78                                             
CONECT   19   18   79   80   81                                             
CONECT   20   18   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   24   17   82                                                  
CONECT   24   23   83   14   25                                             
CONECT   25   24   52   26   84                                             
CONECT   26   25   27                                                       
CONECT   27   47   28   53   26                                             
CONECT   28   29   27   85   86                                             
CONECT   29   28   30   46   87                                             
CONECT   30   31   29   88   89                                             
CONECT   31   32   30   90   91                                             
CONECT   32   33   31   92   93                                             
CONECT   33   32   46   34   45                                             
CONECT   34   33   35   94   95                                             
CONECT   35   34   36   96   97                                             
CONECT   36   45   41   37   35                                             
CONECT   37   36   38                                                       
CONECT   38   44   39   37   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   39   41  101  102                                             
CONECT   41   40   36   42   43                                             
CONECT   42   41  103  104  105                                             
CONECT   43   41  106                                                       
CONECT   44    2   38  107  108                                             
CONECT   45   36   33                                                       
CONECT   46   33   29                                                       
CONECT   47   48   27  109  110                                             
CONECT   48   50   47   49  111                                             
CONECT   49   48  112  113  114                                             
CONECT   50   48   52   51  115                                             
CONECT   51   50  116                                                       
CONECT   52   53   25   50  117                                             
CONECT   53   52   27                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  248    0
END
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3D PDB for NP0025427 (Pinnatoxin B)

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SMILES for NP0025427 (Pinnatoxin B)
[H]O[C@@]1([H])[C@@]2([H])O[C@]3(O[C@@]2([H])[C@@]2([H])C([H])=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]4(O[C@@]5(O[C@]([H])(C([H])([H])C([H])([H])C5([H])[H])C3([H])[H])C([H])([H])C4([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C([O-])=O)[N+]([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H]
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INCHI for NP0025427 (Pinnatoxin B)
InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30+,31+,33+,34+,35-,36+,38+,39+,40+,41+,42+/m0/s1
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View in JSmol
Synonyms
ValueSource
(2R)-2-Amino-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1,.1,.1,.1,.0,.0,]hentetraconta-20,29-dien-29-yl]acetateGenerator
Chemical FormulaC42H64N2O9
Average Mass740.9790 Da
Monoisotopic Mass740.46118 Da
IUPAC Name(2R)-2-azaniumyl-2-[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]acetate
Traditional Name(R)-ammonio[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1^{1,33}.1^{3,7}.1^{7,10}.1^{10,14}.0^{20,26}.0^{26,31}]hentetraconta-20,29-dien-29-yl]acetate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])[C@@]2([H])O[C@]3(O[C@@]2([H])[C@@]2([H])C([H])=C(C([H])([H])C([H])([H])[C@]22C(=NC([H])([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[C@@]2([H])O[C@]4(O[C@@]5(O[C@]([H])(C([H])([H])C([H])([H])C5([H])[H])C3([H])[H])C([H])([H])C4([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C([O-])=O)[N+]([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C42H64N2O9/c1-24-8-6-10-32-39(20-25(2)27(4)23-44-32)15-11-28(33(43)37(46)47)19-31(39)35-36-34(45)26(3)21-41(51-35,52-36)22-30-9-7-13-40(49-30)16-17-42(53-40)38(5,48)14-12-29(18-24)50-42/h19,25-27,29-31,33-36,45,48H,1,6-18,20-23,43H2,2-5H3,(H,46,47)/t25-,26+,27-,29-,30+,31+,33+,34+,35-,36+,38+,39+,40+,41+,42+/m0/s1
InChI KeyHSMXADLEHIWNJP-CINYWUSPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pinna muricataJEOL database
    • Takada, N., et al, Tetrahedron Letts. 42, 3491 (2001)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentD-alpha-amino acids  
Alternative Parents
Substituents
  • D-alpha-amino acid
    • 

  • Azepine
    • 

  • Ketal
    • 

  • Oxepane
    • 

  • Oxane
    • 

  • Meta-dioxolane
    • 

  • Oxolane
    • 

  • Tertiary alcohol
    • 

  • Ketimine
    • 

  • Amino acid
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Imine
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.92ALOGPS
logP3.38ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)1.96ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area166.74 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity220.42 m³·mol⁻¹ChemAxon
Polarizability80.93 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10021045  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11846571  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Takada, N., et al. (2001). Takada, N., et al, Tetrahedron Letts. 42, 3491 (2001). Tetrahedron Lett.