NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0288585)

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Record Information

Version

2.0

Created at

2022-09-09 18:20:54 UTC

Updated at

2022-09-09 18:20:54 UTC

NP-MRD ID

NP0288585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,5S,7S,8S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyl-8-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. (2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Henricia downeyae. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,5S,7S,8S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyl-8-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220202D          

 47 51  0  0  1  0            999 V2000
   -0.5916   -4.8691    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
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    0.9274   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8  9  1  1  0  0  0
  8 10  1  1  0  0  0
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 39 40  1  0  0  0  0
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 46 47  1  1  0  0  0
M  END

     RDKit          3D

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 19 21  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  2  0
 44 45  1  0
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 46 47  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 29 30  1  0
 30 32  1  0
 30 31  2  0
 46 11  1  0
 37 27  1  0
 46 14  1  0
 43 15  1  0
 41 23  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  7 57  1  0
  7 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  6
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  6
 15 69  1  1
 16 70  1  0
 16 71  1  0
 17 72  1  6
 22 73  1  0
 23 74  1  6
 24 75  1  0
 24 76  1  0
 25 77  1  6
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 47 97  1  0
 47 98  1  0
 47 99  1  0
 27 78  1  6
 29 79  1  1
 33 81  1  6
 34 82  1  0
 35 83  1  6
 36 84  1  0
 37 85  1  1
 38 86  1  0
 32 80  1  0
M  END


  Mrv1652309092220202D          

 47 51  0  0  1  0            999 V2000
   -0.5916   -4.8691    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
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    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
    0.9274   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.3923    0.0000 O   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  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
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    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  0  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  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  1  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  1  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 14 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0288585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O13S/c1-16(2)12-17(34)15-33(5,40)24-7-6-20-19-14-23(46-47(41,42)43)22-13-18(8-10-31(22,3)21(19)9-11-32(20,24)4)44-30-27(37)25(35)26(36)28(45-30)29(38)39/h9,16,18-20,22-28,30,35-37,40H,6-8,10-15H2,1-5H3,(H,38,39)(H,41,42,43)/t18-,19-,20-,22+,23-,24-,25-,26-,27+,28-,30+,31+,32-,33-/m0/s1

> <INCHI_KEY>
LITYQJXSRDSWJJ-OXQCMSLQSA-N

> <FORMULA>
C33H52O13S

> <MOLECULAR_WEIGHT>
688.83

> <EXACT_MASS>
688.312862908

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10682853167981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,5S,7S,8S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyl-8-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.6057055832701095

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3745944175906577

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5056686721731305

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9803801929375036

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
166.651

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,5S,7S,8S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyl-8-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.104  -9.089   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      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.731  -5.442   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      13.384   0.461   0.000  0.00  0.00           S+0
HETATM   20  O   UNK     0      13.655  -1.055   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.113   1.977   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.900   0.732   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   46                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   17   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   27   38                                                  
CONECT   38   37                                                            
CONECT   39   25   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   23   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   15   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   14   11   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2S,5S,7S,8S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyl-8-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxy}oxane-2-carboxylate	Generator
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2S,5S,7S,8S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyl-8-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxy}oxane-2-carboxylate	Generator
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2S,5S,7S,8S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyl-8-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₃₃H₅₂O₁₃S

Average Mass

688.8300 Da

Monoisotopic Mass

688.31286 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C33H52O13S/c1-16(2)12-17(34)15-33(5,40)24-7-6-20-19-14-23(46-47(41,42)43)22-13-18(8-10-31(22,3)21(19)9-11-32(20,24)4)44-30-27(37)25(35)26(36)28(45-30)29(38)39/h9,16,18-20,22-28,30,35-37,40H,6-8,10-15H2,1-5H3,(H,38,39)(H,41,42,43)/t18-,19-,20-,22+,23-,24-,25-,26-,27+,28-,30+,31+,32-,33-/m0/s1

InChI Key

LITYQJXSRDSWJJ-OXQCMSLQSA-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
Henricia downeyae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Diterpene glycoside
Steroid-glucuronide-skeleton
Cholestane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
Oxosteroid
Terpene glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Sulfuric acid monoester
Sulfuric acid ester
Oxane
Beta-hydroxy ketone
Hydroxy acid
Sulfate-ester
Monosaccharide
Alkyl sulfate
Organic sulfuric acid or derivatives
Tertiary alcohol
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Oxacycle
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.61	ChemAxon
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.65 m³·mol⁻¹	ChemAxon
Polarizability	73.11 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

8780005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10604638

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0288585)

MOL for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0288585 ((2s,3s,4s,5r,6r)-6-{[(1s,3as,3bs,5s,5as,7s,9as,11as)-1-[(2s)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-9a,11a-dimethyl-5-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)