NP-MRD: Showing NP-Card for [9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0162916)

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Record Information

Version

2.0

Created at

2022-09-02 21:25:19 UTC

Updated at

2022-09-02 21:25:19 UTC

NP-MRD ID

NP0162916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid

Description

AC1L1G7E belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. [9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid is found in Cymbastela coralliophila. AC1L1G7E is an extremely strong acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523332D          

 44 47  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1102   -2.8023    0.0000 C   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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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161523332D          

 44 47  0  0  0  0            999 V2000
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    2.5619   -3.1408    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
    1.2383   -3.6793    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
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  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
    6.3580    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  0  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  0  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  0  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  0  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
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487   -3.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -4.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -4.7487    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  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  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(C)C(C)(C)C)C1CCC2C3CC(OS(O)(=O)=O)C4CC(OS(O)(=O)=O)C(CC4(C)C3CCC12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)

> <INCHI_KEY>
UYXOPBYFUWYADH-UHFFFAOYSA-N

> <FORMULA>
C29H52O12S3

> <MOLECULAR_WEIGHT>
688.9

> <EXACT_MASS>
688.262090636

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.86572929578826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,15-dimethyl-4,5-bis(sulfooxy)-14-(5,6,6-trimethylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
5.8868236283333335

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9062403558991585

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.428464999485896

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
161.7196

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,15-dimethyl-4,5-bis(sulfooxy)-14-(5,6,6-trimethylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.057  -8.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.375  -6.928   0.000  0.00  0.00           C+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  S   UNK     0      16.886  -1.622   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0      17.409  -0.174   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.334  -2.146   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.437  -1.099   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      14.793  -7.416   0.000  0.00  0.00           S+0
HETATM   42  O   UNK     0      13.344  -6.893   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.241  -7.939   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.269  -8.864   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16   35                                                  
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   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   23   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   11   14   39                                             
CONECT   39   38                                                            
CONECT   40   31   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₂O₁₂S₃

Average Mass

688.9000 Da

Monoisotopic Mass

688.26209 Da

IUPAC Name

[2,15-dimethyl-4,5-bis(sulfooxy)-14-(5,6,6-trimethylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

Traditional Name

[2,15-dimethyl-4,5-bis(sulfooxy)-14-(5,6,6-trimethylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(C)C(C)(C)C)C1CCC2C3CC(OS(O)(=O)=O)C4CC(OS(O)(=O)=O)C(CC4(C)C3CCC12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChI Key

UYXOPBYFUWYADH-UHFFFAOYSA-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
Cymbastela coralliophila	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
Sulfated steroid skeleton
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	-0.51	ALOGPS
logP	5.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.72 m³·mol⁻¹	ChemAxon
Polarizability	72.87 Å³	ChemAxon
Number of Rings	4	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

3557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0162916)

MOL for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0162916 ([9a,11a-dimethyl-7,8-bis(sulfooxy)-1-(5,6,6-trimethylheptan-2-yl)-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)