Np mrd loader

Showing NP-Card for [D-Asp³,Dhb7]MC‐RY (NP0011638)

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Record Information
Version1.0
Created at2021-01-05 21:15:53 UTC
Updated at2021-07-15 17:09:30 UTC
NP-MRD IDNP0011638
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Asp³,Dhb7]MC‐RY
Provided ByNPAtlasNPAtlas Logo
Description [D-Asp³,Dhb7]MC‐RY is found in Planktothrix. It was first documented in 2013 (PMID: 23531156). Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-8-(3-carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-15-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011638 ([D-Asp³,Dhb7]MC‐RY)


  Mrv1652307012121553D          

144146  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011638 ([D-Asp³,Dhb7]MC‐RY)

     RDKit          3D

144146  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for NP0011638 ([D-Asp³,Dhb7]MC‐RY)


  Mrv1652307012121553D          

144146  0  0  0  0            999 V2000
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 60130  1  0  0  0  0
 61131  1  0  0  0  0
 61132  1  0  0  0  0
 62133  1  0  0  0  0
 62134  1  0  0  0  0
 65135  1  0  0  0  0
 65136  1  0  0  0  0
 66137  1  0  0  0  0
 66138  1  0  0  0  0
 67139  1  0  0  0  0
 70140  1  6  0  0  0
 71141  1  0  0  0  0
 71142  1  0  0  0  0
 71143  1  0  0  0  0
 72144  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7-/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1

> <INCHI_KEY>
VLFZRTCMEIPKAG-DWHNULMMSA-N

> <FORMULA>
C51H70N10O13

> <MOLECULAR_WEIGHT>
1031.178

> <EXACT_MASS>
1030.512382354

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
109.32986284324832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
-1.7036423594308796

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.619788022486252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.017576864720652

> <JCHEM_PKA_STRONGEST_BASIC>
10.844708177078711

> <JCHEM_POLAR_SURFACE_AREA>
372.15999999999985

> <JCHEM_REFRACTIVITY>
272.4103000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011638 ([D-Asp³,Dhb7]MC‐RY)

     RDKit          3D

144146  0  0  0  0  0  0  0  0999 V2000
   -5.4606   -7.5981    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809   -6.3722    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -5.6490    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -6.0899    0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -5.6332   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -6.3358   -1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -4.3858   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -4.5514    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -5.3380   -0.5309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0721   -6.6744    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -7.0454    0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -7.4547    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   -4.7370   -0.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -3.4147   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -3.0218    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -2.3681   -1.7843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1917   -2.1875   -2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809   -1.0252   -1.3682 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3298   -1.2899   -1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -0.8121   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464   -1.1051   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -1.9701   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5526    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -0.8250    0.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9492   -1.4068    2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    0.3909    0.7662 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3149    1.4153    1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403    2.5594    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    3.6411    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437    4.6914    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556    4.6676    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734    3.5934    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.5531    2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    0.9579   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621    0.8830   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -0.5433   -0.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    0.7940    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    1.0976    1.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.8301   -1.0362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0427    3.1709   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    4.2793   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    4.6271   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    5.6760   -2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    6.3431   -3.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    7.3825   -4.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    5.9931   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    4.9384   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    1.8398   -1.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    1.3182   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.5626   -2.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    1.5712   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    2.0747   -0.5029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6628    3.3614   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    4.3988   -0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    3.3425   -2.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5604    2.2533    0.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753    1.2153    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122    1.0434    2.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2501    0.3538    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2468    1.0793   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2324    1.9117    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450    3.0958    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0752    4.0395    0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7709    4.9629   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1574    5.0713   -0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1454    5.8879   -1.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9538   -0.5680    1.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2080   -1.5553    2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479   -1.8344    3.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -2.2791    1.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3311   -3.0190    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666   -3.1462    0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400   -4.4539    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2584   -4.6557    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095   -8.3019    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -7.3127    3.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2010   -8.1673    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0637   -6.1015    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -6.9191    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -4.0823   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815   -3.5248    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -3.5556    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -5.0696    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -5.6102   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -8.1348    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -5.4838   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -2.6693   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -1.9822   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.2551   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -2.9921   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -0.3039   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.9610   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.1431    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649   -1.4524   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270   -2.4006   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -2.8459   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    0.1012    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900   -1.5989    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -1.4189    2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687   -0.7765    3.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855   -2.4564    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    0.0312    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421    0.9651    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    1.8044    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    3.6558    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5993    5.5330    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7989    5.4653    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    3.5805    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7960    1.7467    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796   -0.1903   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952    1.3970   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6458    1.3673   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -1.2274    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.6619   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    3.3312    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    3.1108    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    4.1054   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    5.9697   -3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    8.3150   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    6.5094   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    4.6154   -1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    2.2872   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    0.6514    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    2.3869    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    1.3082   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    3.6375   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    3.1703    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.3543   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7044    1.7581   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384    0.3328   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9750    2.2594   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484    1.3115    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6367    3.6519    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422    2.8095    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8183    4.5042   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4900    5.7100    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084    6.7262   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364    5.7052   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -0.4679    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -1.5436    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -3.9352    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -3.1615    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -2.3418    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5729   -2.7045   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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M  END
Download

PDB for NP0011638 ([D-Asp³,Dhb7]MC‐RY)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.461  -7.598   2.465  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.081  -6.372   1.935  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.364  -5.649   1.037  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.071  -6.090   0.648  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.221  -5.633  -0.374  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.061  -6.336  -1.453  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.419  -4.386  -0.414  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.059  -4.551   0.249  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.076  -5.338  -0.531  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.072  -6.674   0.163  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.240  -7.045   0.429  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.007  -7.455   0.493  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.226  -4.737  -0.716  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.618  -3.415  -0.817  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.454  -3.022   0.095  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.254  -2.368  -1.784  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.192  -2.188  -2.064  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.881  -1.025  -1.368  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.330  -1.290  -1.238  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.127  -0.812  -0.332  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.546  -1.105  -0.248  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.274  -1.970  -1.168  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.278  -0.553   0.738  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.729  -0.825   0.862  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.949  -1.407   2.266  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.598   0.391   0.766  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.315   1.415   1.824  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.240   2.559   1.613  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.943   3.641   0.812  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.844   4.691   0.645  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.056   4.668   1.283  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.373   3.593   2.090  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.463   2.553   2.246  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.595   0.958  -0.498  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.862   0.883  -1.073  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.244  -0.543  -0.188  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.790   0.794   0.024  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.390   1.098   1.178  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.767   1.830  -1.036  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.043   3.171  -0.348  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.045   4.279  -1.320  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.221   4.627  -1.939  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.178   5.676  -2.854  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.005   6.343  -3.132  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.010   7.383  -4.053  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.164   5.993  -2.513  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.131   4.938  -1.590  0.00  0.00           C+0
HETATM   48  N   UNK     0      -0.423   1.840  -1.823  0.00  0.00           N+0
HETATM   49  C   UNK     0      -1.687   1.318  -1.464  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.303   0.563  -2.294  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.386   1.571  -0.180  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.804   2.075  -0.503  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.663   3.361  -1.234  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.138   4.399  -0.748  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.989   3.342  -2.459  0.00  0.00           O+0
HETATM   56  N   UNK     0      -4.560   2.253   0.731  0.00  0.00           N+0
HETATM   57  C   UNK     0      -5.375   1.215   1.262  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.312   1.043   2.532  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.250   0.354   0.476  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.247   1.079  -0.341  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.232   1.912   0.362  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.745   3.096   1.135  0.00  0.00           C+0
HETATM   63  N   UNK     0      -7.075   4.040   0.246  0.00  0.00           N+0
HETATM   64  C   UNK     0      -7.771   4.963  -0.295  0.00  0.00           C+0
HETATM   65  N   UNK     0      -9.157   5.071  -0.043  0.00  0.00           N+0
HETATM   66  N   UNK     0      -7.145   5.888  -1.156  0.00  0.00           N+0
HETATM   67  N   UNK     0      -6.954  -0.568   1.385  0.00  0.00           N+0
HETATM   68  C   UNK     0      -6.208  -1.555   2.066  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.548  -1.834   3.251  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.059  -2.279   1.476  0.00  0.00           C+0
HETATM   71  C   UNK     0      -4.331  -3.019   2.567  0.00  0.00           C+0
HETATM   72  N   UNK     0      -5.567  -3.146   0.433  0.00  0.00           N+0
HETATM   73  C   UNK     0      -6.040  -4.454   0.537  0.00  0.00           C+0
HETATM   74  O   UNK     0      -7.258  -4.656   0.133  0.00  0.00           O+0
HETATM   75  H   UNK     0      -5.109  -8.302   1.707  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.608  -7.313   3.125  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.201  -8.167   3.093  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.064  -6.101   2.267  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.698  -6.919   1.223  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.227  -4.082  -1.465  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.882  -3.525   0.066  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.721  -3.556   0.555  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.298  -5.070   1.231  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.424  -5.610  -1.555  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.955  -8.135   1.226  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.013  -5.484  -0.774  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.724  -2.669  -2.778  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.826  -1.982  -1.206  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.264  -1.255  -2.706  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.536  -2.992  -2.745  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.721  -0.304  -2.198  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.777  -1.961  -1.990  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.663  -0.143   0.408  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.165  -1.452  -1.635  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.727  -2.401  -1.999  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.665  -2.846  -0.570  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.824   0.101   1.460  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.090  -1.599   0.170  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.041  -1.419   2.472  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.469  -0.777   3.022  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.585  -2.456   2.260  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.646   0.031   0.966  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.542   0.965   2.809  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.283   1.804   1.748  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.991   3.656   0.312  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.599   5.533   0.014  0.00  0.00           H+0
HETATM  107  H   UNK     0      11.799   5.465   1.186  0.00  0.00           H+0
HETATM  108  H   UNK     0      12.329   3.580   2.590  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.796   1.747   2.901  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.180  -0.190  -1.162  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.895   1.397  -2.054  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.646   1.367  -0.436  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.088  -1.227   0.605  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.687   1.662  -1.668  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.326   3.331   0.482  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.046   3.111   0.111  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.151   4.105  -1.725  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.071   5.970  -3.349  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.185   8.315  -3.711  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.102   6.509  -2.721  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.018   4.615  -1.065  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.351   2.287  -2.786  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.442   0.651   0.427  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.913   2.387   0.401  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.349   1.308  -1.103  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.422   3.638  -3.316  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.481   3.170   1.210  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.634  -0.354  -0.176  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.704   1.758  -1.088  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.738   0.333  -1.036  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.975   2.259  -0.443  0.00  0.00           H+0
HETATM  132  H   UNK     0      -8.848   1.312   1.113  0.00  0.00           H+0
HETATM  133  H   UNK     0      -8.637   3.652   1.591  0.00  0.00           H+0
HETATM  134  H   UNK     0      -7.142   2.809   1.983  0.00  0.00           H+0
HETATM  135  H   UNK     0      -9.818   4.504  -0.604  0.00  0.00           H+0
HETATM  136  H   UNK     0      -9.490   5.710   0.693  0.00  0.00           H+0
HETATM  137  H   UNK     0      -6.608   6.726  -0.811  0.00  0.00           H+0
HETATM  138  H   UNK     0      -7.236   5.705  -2.190  0.00  0.00           H+0
HETATM  139  H   UNK     0      -8.000  -0.468   1.504  0.00  0.00           H+0
HETATM  140  H   UNK     0      -4.321  -1.544   1.070  0.00  0.00           H+0
HETATM  141  H   UNK     0      -4.882  -3.935   2.891  0.00  0.00           H+0
HETATM  142  H   UNK     0      -3.267  -3.162   2.386  0.00  0.00           H+0
HETATM  143  H   UNK     0      -4.385  -2.342   3.469  0.00  0.00           H+0
HETATM  144  H   UNK     0      -5.573  -2.704  -0.540  0.00  0.00           H+0
CONECT    1    2   75   76   77                                             
CONECT    2    1    3   78                                                  
CONECT    3    2    4   73                                                  
CONECT    4    3    5   79                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   80   81                                             
CONECT    8    7    9   82   83                                             
CONECT    9    8   10   13   84                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   85                                                       
CONECT   13    9   14   86                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   87                                             
CONECT   17   16   88   89   90                                             
CONECT   18   16   19   36   91                                             
CONECT   19   18   20   92                                                  
CONECT   20   19   21   93                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   94   95   96                                             
CONECT   23   21   24   97                                                  
CONECT   24   23   25   26   98                                             
CONECT   25   24   99  100  101                                             
CONECT   26   24   27   34  102                                             
CONECT   27   26   28  103  104                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30  105                                                  
CONECT   30   29   31  106                                                  
CONECT   31   30   32  107                                                  
CONECT   32   31   33  108                                                  
CONECT   33   32   28  109                                                  
CONECT   34   26   35                                                       
CONECT   35   34  110  111  112                                             
CONECT   36   18   37  113                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   48  114                                             
CONECT   40   39   41  115  116                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43  117                                                  
CONECT   43   42   44  118                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  119                                                       
CONECT   46   44   47  120                                                  
CONECT   47   46   41  121                                                  
CONECT   48   39   49  122                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  123  124                                             
CONECT   52   51   53   56  125                                             
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  126                                                       
CONECT   56   52   57  127                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67  128                                             
CONECT   60   59   61  129  130                                             
CONECT   61   60   62  131  132                                             
CONECT   62   61   63  133  134                                             
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64  135  136                                                  
CONECT   66   64  137  138                                                  
CONECT   67   59   68  139                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72  140                                             
CONECT   71   70  141  142  143                                             
CONECT   72   70   73  144                                                  
CONECT   73   72   74    3                                                  
CONECT   74   73                                                            
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    2                                                            
CONECT   79    4                                                            
CONECT   80    7                                                            
CONECT   81    7                                                            
CONECT   82    8                                                            
CONECT   83    8                                                            
CONECT   84    9                                                            
CONECT   85   12                                                            
CONECT   86   13                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   17                                                            
CONECT   90   17                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   20                                                            
CONECT   94   22                                                            
CONECT   95   22                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   24                                                            
CONECT   99   25                                                            
CONECT  100   25                                                            
CONECT  101   25                                                            
CONECT  102   26                                                            
CONECT  103   27                                                            
CONECT  104   27                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   31                                                            
CONECT  108   32                                                            
CONECT  109   33                                                            
CONECT  110   35                                                            
CONECT  111   35                                                            
CONECT  112   35                                                            
CONECT  113   36                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   40                                                            
CONECT  117   42                                                            
CONECT  118   43                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   51                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   55                                                            
CONECT  127   56                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   62                                                            
CONECT  135   65                                                            
CONECT  136   65                                                            
CONECT  137   66                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
CONECT  140   70                                                            
CONECT  141   71                                                            
CONECT  142   71                                                            
CONECT  143   71                                                            
CONECT  144   72                                                            
MASTER        0    0    0    0    0    0    0    0  144    0  292    0
END
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3D PDB for NP0011638 ([D-Asp³,Dhb7]MC‐RY)

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SMILES for NP0011638 ([D-Asp³,Dhb7]MC‐RY)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
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INCHI for NP0011638 ([D-Asp³,Dhb7]MC‐RY)
InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7-/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-8-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-15-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC51H70N10O13
Average Mass1031.1780 Da
Monoisotopic Mass1030.51238 Da
IUPAC Name(2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=CC)C(O)=O
InChI Identifier
InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7?/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1
InChI KeyVLFZRTCMEIPKAG-DWHNULMMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
PlanktothrixNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP1.42ALOGPS
logP-1.7ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.02ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area372.16 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity272.41 m³·mol⁻¹ChemAxon
Polarizability109.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028726  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684752  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Miles CO, Sandvik M, Haande S, Nonga H, Ballot A: LC-MS analysis with thiol derivatization to differentiate [Dhb(7)]- from [Mdha(7)]-microcystins: analysis of cyanobacterial blooms, Planktothrix cultures and European crayfish from Lake Steinsfjorden, Norway. Environ Sci Technol. 2013 May 7;47(9):4080-7. doi: 10.1021/es305202p. Epub 2013 Apr 12. [PubMed:23531156  ]