NP-MRD: Showing NP-Card for Rathbunioside R1 (NP0025800)

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Record Information

Version

1.0

Created at

2021-06-19 17:49:33 UTC

Updated at

2021-06-29 23:50:58 UTC

NP-MRD ID

NP0025800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rathbunioside R1

Provided By

JEOL Database JEOL Logo

Description

Rathbunioside R1 is found in Asterias rathbuni. It was first documented in 2001 (Ivanchina, N. V., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-{[(3S,6R)-2-methyl-6-[(1S,2R,5S,7S,8S,10R,11S,12R,14R,15R)-5,8,12-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

 96100  0  0  0  0            999 V2000
   -3.7092   -2.3865   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.0273   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6160   -1.1755   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.0904   -0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2709    0.2992    0.2412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3315    1.4429   -0.1711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1198    1.6767    0.7715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6150    2.1143    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.4621    0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3302    0.0277   -0.5824 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7079   -0.6309   -0.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7154    0.1405   -1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.6742    1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3365   -0.8345    1.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.0657    1.0734 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4091   -2.3227    1.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8939   -3.5457    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -2.4316    3.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6425   -2.8232    3.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4880   -3.0227    5.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7768   -3.2591    5.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -1.8186    6.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5412   -1.3992    5.3977 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6767   -1.1503    3.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5697    0.0995    3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.9411    3.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4366    0.2195    3.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0644    0.4175    3.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1815    0.5896    1.6349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8924    1.9268    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    1.3241   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    1.8119   -2.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0828    2.1461   -2.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    2.6514   -4.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0693    3.9273   -4.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723    4.3646   -5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    3.6716   -3.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1456    4.9091   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    3.0633   -2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5164    2.7492   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -2.6704   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -3.1711    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.3802    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -0.7453    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -1.4015   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.9860   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -0.2633   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   -0.1852   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.5192    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -0.6253    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    1.2596   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    2.3786   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.5285    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.8260    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.2625    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    2.6269    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.3840    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    0.8814   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.6903   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.6358   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    0.1516   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -1.5532    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.0426    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -1.9569   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -2.9557    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040   -1.5291    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -3.5719    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -3.2751    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -2.0803    3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -3.7606    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783   -3.9157    5.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -3.4112    6.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601   -2.0562    7.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9811    6.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -0.4988    5.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -2.1831    5.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.3783    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    0.9684    4.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.0475    4.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -1.8531    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.0286    4.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    1.1571    3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.4481    3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    1.2834    3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    2.7623    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.1549    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.9466    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    1.0373   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    2.8573   -4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    1.8755   -4.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    4.7309   -3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311    5.0856   -5.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    3.0154   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    4.7172   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    3.8028   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    2.2625   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  1  0  0  0
  9  7  1  0  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
 24 26  1  0  0  0  0
 29 30  1  1  0  0  0
 18 16  1  0  0  0  0
 20 21  1  0  0  0  0
 16 15  1  0  0  0  0
  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
  6  5  1  0  0  0  0
 26 14  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  4  2  1  0  0  0  0
 24 23  1  0  0  0  0
  2  1  1  0  0  0  0
 24 18  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
  4 31  1  0  0  0  0
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 13 11  1  0  0  0  0
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  9 10  1  0  0  0  0
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 22 20  1  0  0  0  0
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 32 31  1  0  0  0  0
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  9 57  1  1  0  0  0
  7 53  1  6  0  0  0
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  6 51  1  0  0  0  0
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  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 48  1  6  0  0  0
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
   -3.7092   -2.3865   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.0273   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6160   -1.1755   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.0904   -0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2709    0.2992    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.4429   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    1.6767    0.7715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6150    2.1143    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.4621    0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3302    0.0277   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.6309   -0.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7154    0.1405   -1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.6742    1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3365   -0.8345    1.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.0657    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091   -2.3227    1.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8939   -3.5457    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -2.4316    3.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6425   -2.8232    3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -3.0227    5.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7768   -3.2591    5.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -1.8186    6.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0644    0.4175    3.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    0.5896    1.6349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8924    1.9268    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    1.3241   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0828    2.1461   -2.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    2.6514   -4.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2723    4.3646   -5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    3.6716   -3.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1456    4.9091   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5164    2.7492   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -2.6704   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9588   -2.3802    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -0.7453    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -1.4015   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.9860   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -0.2633   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119493D          

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 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 21 72  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 48  1  6  0  0  0
  2 44  1  1  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
 17 67  1  0  0  0  0
 32 88  1  6  0  0  0
 35 91  1  1  0  0  0
 36 92  1  0  0  0  0
 37 93  1  6  0  0  0
 38 94  1  0  0  0  0
 39 95  1  1  0  0  0
 40 96  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 12 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O8/c1-16(2)26(40-30-29(38)28(37)25(36)15-39-30)7-6-17(3)21-14-24(35)27-19-13-23(34)22-12-18(33)8-10-31(22,4)20(19)9-11-32(21,27)5/h16-30,33-38H,6-15H2,1-5H3/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26+,27-,28+,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
WRGWWNXPGRAMSC-CJSYLMLXSA-N

> <FORMULA>
C32H56O8

> <MOLECULAR_WEIGHT>
568.792

> <EXACT_MASS>
568.397518763

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.84630532760565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,6R)-2-methyl-6-[(1S,2R,5S,7S,8S,10R,11S,12R,14R,15R)-5,8,12-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4516734173333345

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.385516998404462

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24492534159894

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6742143798278012

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
150.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(3S,6R)-2-methyl-6-[(1S,2R,5S,7S,8S,10R,11S,12R,14R,15R)-5,8,12-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
   -3.7092   -2.3865   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.0273   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6160   -1.1755   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.0904   -0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2709    0.2992    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.4429   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    1.6767    0.7715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6150    2.1143    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.4621    0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3302    0.0277   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.6309   -0.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7154    0.1405   -1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.6742    1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3365   -0.8345    1.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.0657    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3071   -2.4316    3.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6425   -2.8232    3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -3.0227    5.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7768   -3.2591    5.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -1.8186    6.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -1.3992    5.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.1503    3.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5697    0.0995    3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.9411    3.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4366    0.2195    3.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    0.4175    3.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    0.5896    1.6349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8924    1.9268    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2929   -0.3840    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1566   -1.9569   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -2.9557    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8783   -3.9157    5.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1752   -0.4988    5.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -2.1831    5.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.3783    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    0.9684    4.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.0475    4.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -1.8531    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3845    2.7623    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.1549    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.9466    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5451    4.7309   -3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311    5.0856   -5.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    3.0154   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    4.7172   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3217    2.2625   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  1
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  7  8  1  0
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 29 30  1  1
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 29  9  1  0
 22 20  1  0
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 32 31  1  0
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 20 71  1  6
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 18 68  1  6
 16 66  1  1
 15 64  1  0
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 25 77  1  0
 25 78  1  0
 25 79  1  0
 13 62  1  1
 11 60  1  6
 10 58  1  0
 10 59  1  0
  9 57  1  1
  7 53  1  6
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  8 55  1  0
  8 56  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 21 72  1  0
  6 51  1  0
  6 52  1  0
  5 49  1  0
  5 50  1  0
  4 48  1  6
  2 44  1  1
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
 17 67  1  0
 32 88  1  6
 35 91  1  1
 36 92  1  0
 37 93  1  6
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 39 95  1  1
 40 96  1  0
 34 89  1  0
 34 90  1  0
 12 61  1  0
M  END

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      -3.709  -2.386  -0.135  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.403  -1.027  -0.265  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.616  -1.176  -1.192  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.438   0.090  -0.749  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.271   0.299   0.241  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.331   1.443  -0.171  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.120   1.677   0.772  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615   2.114   2.153  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.847   0.462   0.834  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.330   0.028  -0.582  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.708  -0.631  -0.408  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.715   0.141  -1.044  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.915  -0.674   1.104  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.337  -0.835   1.664  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.035  -2.066   1.073  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.409  -2.323   1.694  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.894  -3.546   1.140  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.307  -2.432   3.226  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.643  -2.823   3.880  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.488  -3.023   5.386  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.777  -3.259   5.944  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.849  -1.819   6.068  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.541  -1.399   5.398  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.677  -1.150   3.868  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.570   0.100   3.655  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.257  -0.941   3.219  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.437   0.220   3.830  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.064   0.418   3.161  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.182   0.590   1.635  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.892   1.927   1.318  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.168   1.324  -0.822  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.337   1.812  -2.161  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.083   2.146  -2.753  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.230   2.651  -4.082  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.069   3.927  -4.108  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.272   4.365  -5.452  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.422   3.672  -3.443  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.146   4.909  -3.352  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.229   3.063  -2.057  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.516   2.749  -1.502  0.00  0.00           O+0
HETATM   41  H   UNK     0      -3.217  -2.670  -1.071  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.431  -3.171   0.118  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.959  -2.380   0.661  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.795  -0.745   0.722  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.305  -1.401  -2.217  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.270  -1.986  -0.851  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.220  -0.263  -1.206  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.026  -0.185  -1.729  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.683   0.519   1.233  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.693  -0.625   0.318  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.971   1.260  -1.190  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.903   2.379  -0.221  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.424   2.529   0.342  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.444   2.826   2.068  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.960   1.262   2.748  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.174   2.627   2.709  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.293  -0.384   1.265  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.391   0.881  -1.267  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.618  -0.690  -1.004  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.729  -1.636  -0.842  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.515   0.152  -1.996  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.344  -1.553   1.450  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.928   0.043   1.384  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.157  -1.957  -0.011  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.405  -2.956   1.205  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.104  -1.529   1.397  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.855  -3.572   1.286  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.629  -3.275   3.432  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.421  -2.080   3.669  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.022  -3.761   3.455  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.878  -3.916   5.570  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.660  -3.411   6.897  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.660  -2.056   7.123  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.557  -0.981   6.091  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.175  -0.499   5.905  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.793  -2.183   5.574  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.664   0.378   2.603  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.170   0.968   4.188  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.588  -0.048   4.027  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.680  -1.853   3.439  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.257   0.029   4.894  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.998   1.157   3.776  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.431  -0.448   3.394  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.584   1.283   3.624  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.385   2.762   1.812  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.905   2.155   0.249  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.930   1.947   1.661  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.838   1.037  -2.755  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.230   2.857  -4.479  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.662   1.876  -4.726  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.545   4.731  -3.577  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.931   5.086  -5.388  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.038   3.015  -4.070  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.903   4.717  -2.761  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.775   3.803  -1.385  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.322   2.263  -0.676  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3   44                                             
CONECT    3    2   45   46   47                                             
CONECT    4    5    2   31   48                                             
CONECT    5    6    4   49   50                                             
CONECT    6    7    5   51   52                                             
CONECT    7    9    8    6   53                                             
CONECT    8    7   54   55   56                                             
CONECT    9    7   10   29   57                                             
CONECT   10   11    9   58   59                                             
CONECT   11   13   10   12   60                                             
CONECT   12   11   61                                                       
CONECT   13   14   29   11   62                                             
CONECT   14   15   26   13   63                                             
CONECT   15   16   14   64   65                                             
CONECT   16   18   15   17   66                                             
CONECT   17   16   67                                                       
CONECT   18   16   19   24   68                                             
CONECT   19   20   18   69   70                                             
CONECT   20   19   21   22   71                                             
CONECT   21   20   72                                                       
CONECT   22   20   23   73   74                                             
CONECT   23   24   22   75   76                                             
CONECT   24   25   26   23   18                                             
CONECT   25   24   77   78   79                                             
CONECT   26   24   14   27   80                                             
CONECT   27   26   28   81   82                                             
CONECT   28   29   27   83   84                                             
CONECT   29   30   13   28    9                                             
CONECT   30   29   85   86   87                                             
CONECT   31    4   32                                                       
CONECT   32   39   33   31   88                                             
CONECT   33   34   32                                                       
CONECT   34   35   33   89   90                                             
CONECT   35   37   34   36   91                                             
CONECT   36   35   92                                                       
CONECT   37   39   35   38   93                                             
CONECT   38   37   94                                                       
CONECT   39   32   37   40   95                                             
CONECT   40   39   96                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
   -3.7092   -2.3865   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -1.0273   -0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6160   -1.1755   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4381    0.0904   -0.7487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2709    0.2992    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.4429   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    1.6767    0.7715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6150    2.1143    2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.4621    0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3302    0.0277   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.6309   -0.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7154    0.1405   -1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.6742    1.1043 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3365   -0.8345    1.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.0657    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4091   -2.3227    1.6938 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8939   -3.5457    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -2.4316    3.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6425   -2.8232    3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -3.0227    5.3864 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7768   -3.2591    5.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -1.8186    6.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -1.3992    5.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767   -1.1503    3.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5697    0.0995    3.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -0.9411    3.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4366    0.2195    3.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    0.4175    3.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    0.5896    1.6349 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8924    1.9268    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    1.3241   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    1.8119   -2.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0828    2.1461   -2.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297    2.6514   -4.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    3.9273   -4.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723    4.3646   -5.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    3.6716   -3.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1456    4.9091   -3.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286    3.0633   -2.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5164    2.7492   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -2.6704   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -3.1711    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.3802    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -0.7453    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -1.4015   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2699   -1.9860   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199   -0.2633   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   -0.1852   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.5192    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -0.6253    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    1.2596   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028    2.3786   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.5285    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    2.8260    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.2625    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    2.6269    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.3840    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    0.8814   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -0.6903   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.6358   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    0.1516   -1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -1.5532    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.0426    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -1.9569   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -2.9557    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040   -1.5291    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -3.5719    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -3.2751    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -2.0803    3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -3.7606    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783   -3.9157    5.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -3.4112    6.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601   -2.0562    7.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9811    6.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752   -0.4988    5.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -2.1831    5.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.3783    2.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1697    0.9684    4.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876   -0.0475    4.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -1.8531    3.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.0286    4.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982    1.1571    3.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.4481    3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    1.2834    3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    2.7623    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    2.1549    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.9466    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377    1.0373   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298    2.8573   -4.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    1.8755   -4.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    4.7309   -3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311    5.0856   -5.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0385    3.0154   -4.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    4.7172   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    3.8028   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3217    2.2625   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  1
  9  7  1  0
 20 19  1  0
  7  8  1  0
 24 26  1  0
 29 30  1  1
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆O₈

Average Mass

568.7920 Da

Monoisotopic Mass

568.39752 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(3S,6R)-2-methyl-6-[(1S,2R,5S,7S,8S,10R,11S,12R,14R,15R)-5,8,12-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5R)-2-{[(3S,6R)-2-methyl-6-[(1S,2R,5S,7S,8S,10R,11S,12R,14R,15R)-5,8,12-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C32H56O8/c1-16(2)26(40-30-29(38)28(37)25(36)15-39-30)7-6-17(3)21-14-24(35)27-19-13-23(34)22-12-18(33)8-10-31(22,4)20(19)9-11-32(21,27)5/h16-30,33-38H,6-15H2,1-5H3/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26+,27-,28+,29-,30+,31-,32-/m1/s1

InChI Key

WRGWWNXPGRAMSC-CJSYLMLXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asterias rathbuni	JEOL database	Ivanchina, N. V., et al, J. Nat. Prod. 64, 945 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.1	ALOGPS
logP	2.45	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-0.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.99 m³·mol⁻¹	ChemAxon
Polarizability	65.85 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10213879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15517666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ivanchina, N. V., et al. (2001). Ivanchina, N. V., et al, J. Nat. Prod. 64, 945 (2001). J. Nat. Prod..

Showing NP-Card for Rathbunioside R1 (NP0025800)

MOL for NP0025800 (Rathbunioside R1)

3D MOL for NP0025800 (Rathbunioside R1)

3D SDF for NP0025800 (Rathbunioside R1)

3D-SDF for NP0025800 (Rathbunioside R1)

PDB for NP0025800 (Rathbunioside R1)

3D PDB for NP0025800 (Rathbunioside R1)

SMILES for NP0025800 (Rathbunioside R1)

INCHI for NP0025800 (Rathbunioside R1)

Structure for NP0025800 (Rathbunioside R1)

3D Structure for NP0025800 (Rathbunioside R1)