NP-MRD: Showing NP-Card for 2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid (NP0225687)

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Record Information

Version

2.0

Created at

2022-09-06 04:28:55 UTC

Updated at

2022-09-06 04:28:55 UTC

NP-MRD ID

NP0225687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid

Description

CARP toxin belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid was first documented in 2014 (PMID: 24476713). Based on a literature review very few articles have been published on CARP toxin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206282D          

 36 39  0  0  1  0            999 V2000
   -1.7105   -4.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -4.8505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -4.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -1.9926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -1.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -6.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5190   -6.4582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3036   -6.7131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9167   -6.1611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7452   -5.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -5.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7890   -4.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -5.6512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0925   -4.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -6.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5298   -5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -5.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -6.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -6.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0552   -7.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -7.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -7.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2598   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8621   -8.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 32  1  6  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
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    0.8913   -1.5012   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6752   -1.1365   -2.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    2.5008    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3992    2.5299   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    0.2335    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.3141   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -1.1620   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7749    1.3032   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4840   -0.0265   -2.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 68  1  0
M  END


  Mrv1652309062206282D          

 36 39  0  0  1  0            999 V2000
   -1.7105   -4.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0925   -4.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -6.4160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5298   -5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -5.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -6.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -6.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0552   -7.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575   -7.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -7.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2598   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -7.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8621   -8.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  6  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0225687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCCC(CO)COS(O)(=O)=O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18-,19-,20?,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
KAOLEMQCYWHOJQ-JCLZTNMTSA-N

> <FORMULA>
C27H48O8S

> <MOLECULAR_WEIGHT>
532.73

> <EXACT_MASS>
532.30698968

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.00618319043345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-hydroxy-2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentyl]propoxy}sulfonic acid

> <JCHEM_LOGP>
0.6316805351820279

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.397308745750092

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7771056690233298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13939311435437662

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
136.5479

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentyl]propoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.193  -9.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.653  -9.054   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883  -7.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.657  -7.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.427  -6.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.967  -6.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.737  -7.721   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.277  -7.721   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.737  -5.053   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.277  -5.053   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       6.047  -3.720   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       6.817  -2.386   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.713  -2.950   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.381  -4.490   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.883 -10.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.509 -11.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.365 -12.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.969 -12.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.433 -12.531   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.578 -11.501   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.258  -9.994   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.793  -9.518   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.473  -8.012   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.649 -10.549   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.173  -9.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.042 -11.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.722 -10.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.187 -10.946   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.652 -11.422   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.972 -12.928   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.436 -13.404   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.827 -13.959   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.363 -13.483   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.218 -14.513   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.754 -14.038   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.609 -15.068   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    2   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   18   25                                             
CONECT   25   24                                                            
CONECT   26   20   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   19   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₈S

Average Mass

532.7300 Da

Monoisotopic Mass

532.30699 Da

IUPAC Name

{3-hydroxy-2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentyl]propoxy}sulfonic acid

Traditional Name

3-hydroxy-2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentyl]propoxysulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CCCC(CO)COS(O)(=O)=O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

InChI Identifier

InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18-,19-,20?,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChI Key

KAOLEMQCYWHOJQ-JCLZTNMTSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Tetrahydroxy bile acid, alcohol, or derivatives
26-hydroxysteroid
Sulfated steroid skeleton
7-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.63	ChemAxon
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.55 m³·mol⁻¹	ChemAxon
Polarizability	59.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

149771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asakawa M, Noguchi T: Food poisonings by ingestion of cyprinid fish. Toxins (Basel). 2014 Jan 28;6(2):539-55. doi: 10.3390/toxins6020539. [PubMed:24476713 ]
LOTUS database [Link]

Showing NP-Card for 2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid (NP0225687)

MOL for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

3D MOL for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

3D SDF for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

3D-SDF for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

PDB for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

3D PDB for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

SMILES for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

INCHI for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

Structure for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)

3D Structure for NP0225687 (2-[(4r)-4-[(3as,3br,4r,5ar,7r,9as,9bs,11s,11ar)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]pentyl]-3-hydroxypropoxysulfonic acid)