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Showing NP-Card for Somamide A (NP0003697)

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Record Information
Version1.0
Created at2020-12-09 00:52:40 UTC
Updated at2021-07-15 16:47:08 UTC
NP-MRD IDNP0003697
Secondary Accession NumbersNone
Natural Product Identification
Common NameSomamide A
Provided ByNPAtlasNPAtlas Logo
Description Somamide A is found in Lyngbya majuscula x Schizothrix sp. and Unknown sp.. It was first documented in 2001 (PMID: 11421730). Based on a literature review very few articles have been published on N-(1-{[(2S,5S,8S,11S,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-methanesulfinylpropyl)hexanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003697 (Somamide A)


  Mrv1652307012117473D          

135138  0  0  0  0            999 V2000
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 63132  1  0  0  0  0
 64133  1  6  0  0  0
 65134  1  0  0  0  0
 66135  1  0  0  0  0
M  END
Download

3D MOL for NP0003697 (Somamide A)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
    0.1524   -4.9325    3.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0039   -2.7105    2.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -2.8262    2.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -1.9714    2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9123   -0.6287    2.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3704   -4.5277    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2838    2.1333   -1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7921    2.7896   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
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 66135  1  0
M  END
Download

3D SDF for NP0003697 (Somamide A)


  Mrv1652307012117473D          

135138  0  0  0  0            999 V2000
    0.1524   -4.9325    3.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3901   -2.8262    2.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -1.9714    2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -2.4616    3.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -0.6287    2.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3962   -0.5152    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.4626   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.6761   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3551   -4.3086   -0.5623 S   0  0  2  0  0  4  0  0  0  0  0  0
    5.3704   -4.5277    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7372   -0.0027   -1.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    1.2017   -2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838    2.1333   -1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H67N7O12S/c1-8-10-12-17-38(57)49-34(24-25-68(7)66)43(60)53-41-29(5)67-48(65)40(28(3)4)52-44(61)36(26-31-18-20-32(56)21-19-31)54(6)47(64)37(27-30-15-13-11-14-16-30)55-39(58)23-22-35(46(55)63)51-42(59)33(9-2)50-45(41)62/h9,11,13-16,18-21,28-29,34-37,39-41,56,58H,8,10,12,17,22-27H2,1-7H3,(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,53,60)/b33-9-/t29-,34+,35-,36-,37-,39+,40-,41-,68-/m0/s1

> <INCHI_KEY>
YJIIXVAOLGKWSK-GOPLROGVSA-N

> <FORMULA>
C48H67N7O12S

> <MOLECULAR_WEIGHT>
966.16

> <EXACT_MASS>
965.456841799

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
102.0561959132635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R)-1-{[(2S,5S,8S,11S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(S)-methanesulfinyl]propyl]hexanamide

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
0.5078036206666643

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.54495330715874

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49962743550327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763

> <JCHEM_POLAR_SURFACE_AREA>
269.95

> <JCHEM_REFRACTIVITY>
253.50420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-1-{[(2S,5S,8S,11S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(S)-methanesulfinyl]propyl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003697 (Somamide A)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
    0.1524   -4.9325    3.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -3.7364    3.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -2.7105    2.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901   -2.8262    2.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -1.9714    2.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -2.4616    3.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -0.6287    2.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3962   -0.5152    0.9633 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.4626   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.6761   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -0.2032   -1.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6259   -1.6276   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -2.6883   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -4.3086   -0.5623 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.3704   -4.5277    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310   -4.3878   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372   -0.0027   -1.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    1.2017   -2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838    2.1333   -1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689    1.3072   -3.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199    2.6951   -3.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2108    2.8092   -4.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4009    1.9356   -3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    2.3288   -2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    0.5107    2.8307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6612    0.0529    4.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.9336    2.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    1.9495    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    2.7983    2.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    2.3417    0.5977 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4561    3.3727   -0.1196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2149    3.7617   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921    2.7896   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    3.0048    0.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    2.4736    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    2.8217    2.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    1.5590    0.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6591    2.4000   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195    3.2095    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    2.6777    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8149    3.4198    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339    4.6624    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4987    5.3779    2.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    5.1820    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    4.4485    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    0.4691    0.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236    0.7621    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726   -0.8307    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -1.6954    1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -1.3805   -0.8832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5401   -2.3379   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983   -1.7847   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995   -1.7290   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0835   -1.2444   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5197   -0.7817   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6283   -0.8302   -2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542   -1.3034   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -1.9399   -1.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.3471   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -0.5093   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.8269   -0.1827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0686   -3.3436   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -3.7714   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -3.4204   -1.3854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6020   -4.1218   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -1.1443    1.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.6081    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -0.9328    3.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -5.5263    4.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -5.5743    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -4.6447    3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6670   -3.7743    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -0.5022    2.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -0.0127    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0566    1.1010   -4.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4655    3.1128   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5801    3.8370   -4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    2.1529   -4.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003697 (Somamide A)

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       0.152  -4.933   3.734  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.646  -3.736   3.349  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.004  -2.711   2.701  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.390  -2.826   2.435  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.474  -1.971   2.678  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.413  -2.462   3.515  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.912  -0.629   2.257  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.396  -0.515   0.963  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.615  -0.463  -0.351  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.576  -0.676  -1.187  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.827  -0.203  -1.077  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.626  -1.628  -0.448  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.752  -2.688  -1.021  0.00  0.00           C+0
HETATM   14  S   UNK     0       5.355  -4.309  -0.562  0.00  0.00           S+0
HETATM   15  C   UNK     0       5.370  -4.528   1.214  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.831  -4.388  -1.030  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.737  -0.003  -1.979  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.533   1.202  -2.139  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.284   2.133  -1.343  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.569   1.307  -3.170  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.120   2.695  -3.287  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.211   2.809  -4.313  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.401   1.936  -3.938  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.947   2.329  -2.575  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.123   0.511   2.831  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.661   0.053   4.230  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.029   0.934   2.125  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.228   1.950   1.935  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.153   2.798   2.838  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.421   2.342   0.598  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.456   3.373  -0.120  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.215   3.762  -1.438  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.792   2.790  -0.486  0.00  0.00           C+0
HETATM   34  N   UNK     0      -1.684   3.005   0.854  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.935   2.474   1.135  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.448   2.822   2.270  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.729   1.559   0.257  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.659   2.400  -0.559  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.620   3.209   0.200  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.904   2.678   0.449  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.815   3.420   1.169  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.534   4.662   1.662  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.499   5.378   2.397  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.289   5.182   1.419  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.358   4.449   0.696  0.00  0.00           C+0
HETATM   46  N   UNK     0      -4.341   0.469   0.972  0.00  0.00           N+0
HETATM   47  C   UNK     0      -4.724   0.762   2.361  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.573  -0.831   0.471  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.962  -1.695   1.333  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.437  -1.381  -0.883  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.540  -2.338  -1.178  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.898  -1.785  -1.204  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.800  -1.729  -0.173  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.084  -1.244  -0.316  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.520  -0.782  -1.532  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.628  -0.830  -2.558  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.354  -1.303  -2.457  0.00  0.00           C+0
HETATM   58  N   UNK     0      -3.139  -1.940  -1.170  0.00  0.00           N+0
HETATM   59  C   UNK     0      -1.876  -1.347  -1.264  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.341  -0.509  -2.034  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.910  -1.827  -0.183  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.069  -3.344  -0.088  0.00  0.00           C+0
HETATM   63  C   UNK     0      -1.633  -3.771  -1.441  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.139  -3.420  -1.385  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.602  -4.122  -0.302  0.00  0.00           O+0
HETATM   66  N   UNK     0      -1.190  -1.144   1.045  0.00  0.00           N+0
HETATM   67  C   UNK     0      -0.839  -1.608   2.355  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.378  -0.933   3.297  0.00  0.00           O+0
HETATM   69  H   UNK     0      -0.316  -5.526   4.512  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.283  -5.574   2.821  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.209  -4.645   3.998  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.688  -3.676   3.607  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.667  -3.774   1.974  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.911  -0.502   2.934  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.558  -0.013   1.278  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.318   0.557  -0.164  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.593  -1.584  -0.872  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.539  -1.502   0.596  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.697  -2.604  -0.753  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.874  -2.632  -2.157  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.198  -3.552   1.735  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.616  -5.271   1.541  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.343  -4.914   1.565  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.004  -0.749  -2.725  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.359   0.523  -3.107  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.057   1.101  -4.163  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.282   3.367  -3.620  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.466   3.113  -2.323  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.877   2.477  -5.338  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.580   3.837  -4.418  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.241   2.153  -4.664  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.165   0.882  -4.028  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.394   1.708  -1.818  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.729   3.391  -2.347  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.018   2.104  -2.464  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.890   1.344   2.991  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.366   0.515   4.972  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.625   0.417   4.402  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.716  -1.035   4.331  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.453   1.458  -0.012  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.526   4.290   0.473  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.926   4.611  -1.289  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.552   3.980  -2.197  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.811   2.920  -1.840  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.089   2.028   0.272  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.548   3.599  -0.388  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.806   2.306  -1.484  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.604   4.093   0.836  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.998   1.143  -0.464  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.177   1.808  -1.366  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.998   3.103  -1.167  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.127   1.703   0.055  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.831   3.021   1.376  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.168   6.012   2.007  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.008   6.169   1.779  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.355   4.858   0.506  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.763   0.682   2.928  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.327  -0.108   2.783  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.324   1.636   2.512  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.724  -0.491  -1.559  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.384  -2.901  -2.122  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.593  -3.174  -0.423  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.509  -2.104   0.800  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.707  -1.240   0.558  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.557  -0.419  -1.597  0.00  0.00           H+0
HETATM  126  H   UNK     0      -9.009  -0.465  -3.531  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.707  -1.308  -3.314  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.140  -1.650  -0.443  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.850  -3.540   0.648  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.103  -3.833   0.114  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.157  -3.235  -2.267  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.622  -4.880  -1.539  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.542  -3.676  -2.353  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.110  -4.931  -0.119  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.688  -0.238   0.978  0.00  0.00           H+0
CONECT    1    2   69   70   71                                             
CONECT    2    1    3   72                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5   73                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25   74                                             
CONECT    8    7    9   75                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17   76                                             
CONECT   12   11   13   77   78                                             
CONECT   13   12   14   79   80                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   81   82   83                                             
CONECT   16   14                                                            
CONECT   17   11   18   84                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   85   86                                             
CONECT   21   20   22   87   88                                             
CONECT   22   21   23   89   90                                             
CONECT   23   22   24   91   92                                             
CONECT   24   23   93   94   95                                             
CONECT   25    7   26   27   96                                             
CONECT   26   25   97   98   99                                             
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34  100                                             
CONECT   31   30   32   33  101                                             
CONECT   32   31  102  103  104                                             
CONECT   33   31  105  106  107                                             
CONECT   34   30   35  108                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   46  109                                             
CONECT   38   37   39  110  111                                             
CONECT   39   38   40   45                                                  
CONECT   40   39   41  112                                                  
CONECT   41   40   42  113                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  114                                                       
CONECT   44   42   45  115                                                  
CONECT   45   44   39  116                                                  
CONECT   46   37   47   48                                                  
CONECT   47   46  117  118  119                                             
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   58  120                                             
CONECT   51   50   52  121  122                                             
CONECT   52   51   53   57                                                  
CONECT   53   52   54  123                                                  
CONECT   54   53   55  124                                                  
CONECT   55   54   56  125                                                  
CONECT   56   55   57  126                                                  
CONECT   57   56   52  127                                                  
CONECT   58   50   59   64                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   66  128                                             
CONECT   62   61   63  129  130                                             
CONECT   63   62   64  131  132                                             
CONECT   64   63   65   58  133                                             
CONECT   65   64  134                                                       
CONECT   66   61   67  135                                                  
CONECT   67   66   68    3                                                  
CONECT   68   67                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    2                                                            
CONECT   73    4                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   15                                                            
CONECT   84   17                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   26                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   37                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   47                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   57                                                            
CONECT  128   61                                                            
CONECT  129   62                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
CONECT  132   63                                                            
CONECT  133   64                                                            
CONECT  134   65                                                            
CONECT  135   66                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  276    0
END
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3D PDB for NP0003697 (Somamide A)

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SMILES for NP0003697 (Somamide A)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0003697 (Somamide A)
InChI=1S/C48H67N7O12S/c1-8-10-12-17-38(57)49-34(24-25-68(7)66)43(60)53-41-29(5)67-48(65)40(28(3)4)52-44(61)36(26-31-18-20-32(56)21-19-31)54(6)47(64)37(27-30-15-13-11-14-16-30)55-39(58)23-22-35(46(55)63)51-42(59)33(9-2)50-45(41)62/h9,11,13-16,18-21,28-29,34-37,39-41,56,58H,8,10,12,17,22-27H2,1-7H3,(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,53,60)/b33-9-/t29-,34+,35-,36-,37-,39+,40-,41-,68-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-(1-{[(2S,5S,8S,11S,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-methanesulfinylpropyl)hexanimidateGenerator
N-(1-{[(2S,5S,8S,11S,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-methanesulphinylpropyl)hexanimidateGenerator
N-(1-{[(2S,5S,8S,11S,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-methanesulphinylpropyl)hexanimidic acidGenerator
Chemical FormulaC48H67N7O12S
Average Mass966.1600 Da
Monoisotopic Mass965.45684 Da
IUPAC NameN-[(1R)-1-{[(2S,5S,8S,11S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(S)-methanesulfinyl]propyl]hexanamide
Traditional NameN-[(1R)-1-{[(2S,5S,8S,11S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-[(S)-methanesulfinyl]propyl]hexanamide
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)NC(CCS(C)=O)C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)\C(NC1=O)=C\C)C2=O)C(C)C
InChI Identifier
InChI=1S/C48H67N7O12S/c1-8-10-12-17-38(57)49-34(24-25-68(7)66)43(60)53-41-29(5)67-48(65)40(28(3)4)52-44(61)36(26-31-18-20-32(56)21-19-31)54(6)47(64)37(27-30-15-13-11-14-16-30)55-39(58)23-22-35(46(55)63)51-42(59)33(9-2)50-45(41)62/h9,11,13-16,18-21,28-29,34-37,39-41,56,58H,8,10,12,17,22-27H2,1-7H3,(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,53,60)/b33-9-/t29-,34?,35-,36-,37-,39+,40-,41-,68?/m0/s1
InChI KeyYJIIXVAOLGKWSK-GOPLROGVSA-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
Lyngbya majuscula x Schizothrix sp.-
Unknown sp.NPAtlas
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
logP2.78ALOGPS
logP0.51ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area269.95 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity253.5 m³·mol⁻¹ChemAxon
Polarizability102.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028823  
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 Compound146684848  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nogle LM, Williamson RT, Gerwick WH: Somamides A and B, two new depsipeptide analogues of dolastatin 13 from a Fijian cyanobacterial assemblage of Lyngbya majuscula and Schizothrix species. J Nat Prod. 2001 Jun;64(6):716-9. doi: 10.1021/np000634j. [PubMed:11421730  ]