NP-MRD: Showing NP-Card for (s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid (NP0296755)

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Record Information

Version

2.0

Created at

2022-09-10 06:31:40 UTC

Updated at

2022-09-10 06:31:41 UTC

NP-MRD ID

NP0296755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid

Description

Polymastiamide E belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. (s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid is found in Polymastia boletiformis. Based on a literature review very few articles have been published on Polymastiamide E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208312D          

 46 50  0  0  1  0            999 V2000
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  4  0  0  0
  3  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 26  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    4.8328   -2.2494   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7760   -1.5602   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -2.8558   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445   -0.6386    0.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333   -0.8567    1.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2696   -0.0040    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0465   -0.1337    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1620   -0.8622    0.6364 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.3330    0.1613   -0.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 48  1  0
  4 49  1  0
  6 50  1  1
  9 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 15 56  1  0
 22 69  1  1
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  1
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  6
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  6
 43 93  1  0
 43 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 46 99  1  0
 37 84  1  0
M  END


  Mrv1652309102208312D          

 46 50  0  0  1  0            999 V2000
    0.2256   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -3.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -3.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5370   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -4.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  4  0  0  0
  3  5  2  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 20  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 26  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0296755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(C)C(=C)C(O)=N[C@H](C(O)=O)C1=CC=CC=C1)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H53NO7S/c1-22(24(3)34(39)38-33(35(40)41)26-10-8-7-9-11-26)12-13-23(2)28-16-17-30-27-14-15-29-25(4)32(45-46(42,43)44)19-21-37(29,6)31(27)18-20-36(28,30)5/h7-11,22-23,25,28-29,31-33H,3,12-21H2,1-2,4-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t22?,23-,25+,28-,29+,31+,32+,33+,36-,37+/m1/s1

> <INCHI_KEY>
MFZRLBIXSBCNCK-FNMYTKCTSA-N

> <FORMULA>
C37H53NO7S

> <MOLECULAR_WEIGHT>
655.89

> <EXACT_MASS>
655.354274225

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.09551025452166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(6R)-1-hydroxy-3-methyl-2-methylidene-6-[(1R,2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]heptylidene]amino}-2-phenylacetic acid

> <JCHEM_LOGP>
6.867135003366128

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9713580259287955

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3106196305393985

> <JCHEM_PKA_STRONGEST_BASIC>
1.1578060740466893

> <JCHEM_POLAR_SURFACE_AREA>
133.48999999999998

> <JCHEM_REFRACTIVITY>
178.53970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(S)-{[(6R)-1-hydroxy-3-methyl-2-methylidene-6-[(1R,2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]heptylidene]amino}(phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.630  -8.878   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.265  -6.236   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.261  -7.031   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.155  -8.668   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.371  -4.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.896  -4.388   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.477  -2.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.532  -1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.006  -1.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.426  -3.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.377  -0.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      16.886  -1.622   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0      17.409  -0.174   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.334  -2.146   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.437  -1.099   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   32   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   29   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   26   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   25   22   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₃NO₇S

Average Mass

655.8900 Da

Monoisotopic Mass

655.35427 Da

IUPAC Name

(2S)-2-{[(6R)-1-hydroxy-3-methyl-2-methylidene-6-[(1R,2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]heptylidene]amino}-2-phenylacetic acid

Traditional Name

(S)-{[(6R)-1-hydroxy-3-methyl-2-methylidene-6-[(1R,2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]heptylidene]amino}(phenyl)acetic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(C)C(=C)C(O)=N[C@H](C(O)=O)C1=CC=CC=C1)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C37H53NO7S/c1-22(24(3)34(39)38-33(35(40)41)26-10-8-7-9-11-26)12-13-23(2)28-16-17-30-27-14-15-29-25(4)32(45-46(42,43)44)19-21-37(29,6)31(27)18-20-36(28,30)5/h7-11,22-23,25,28-29,31-33H,3,12-21H2,1-2,4-6H3,(H,38,39)(H,40,41)(H,42,43,44)/t22?,23-,25+,28-,29+,31+,32+,33+,36-,37+/m1/s1

InChI Key

MFZRLBIXSBCNCK-FNMYTKCTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polymastia boletiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Glycinated bile acids and derivatives

Alternative Parents

Substituents

Glycinated bile acid
Ergostane-skeleton
Sulfated steroid skeleton
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	6.87	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	1.16	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.49 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.54 m³·mol⁻¹	ChemAxon
Polarizability	74.1 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15225914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid (NP0296755)

MOL for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

3D MOL for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

3D SDF for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

3D-SDF for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

PDB for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

3D PDB for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

SMILES for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

INCHI for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

Structure for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)

3D Structure for NP0296755 ((s)-{[(6r)-6-[(1r,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-7-(sulfooxy)-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-3-methyl-2-methylideneheptylidene]amino}(phenyl)acetic acid)