NP-MRD: Showing NP-Card for 7-Sulfocholic acid (NP0086971)

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Record Information

Version

2.0

Created at

2022-05-11 16:36:07 UTC

Updated at

2022-05-11 16:36:07 UTC

NP-MRD ID

NP0086971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Sulfocholic acid

Description

7-Sulfocholic acid, also known as 7-sulfocholate or cholic acid 7-sulfate, belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 7-Sulfocholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219322D          

 38 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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  Mrv0541 02231219322D          

 38 41  0  0  1  0            999 V2000
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  4 27  1  1  0  0  0
 12  5  1  0  0  0  0
  5 16  1  1  0  0  0
 17  5  1  0  0  0  0
 10  6  1  0  0  0  0
 14  6  1  0  0  0  0
  6 29  1  6  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 20 12  1  0  0  0  0
 13 12  1  0  0  0  0
 19 14  1  0  0  0  0
 14 21  1  6  0  0  0
 24 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 25 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 12 30  1  1  0  0  0
 31 22  2  0  0  0  0
  7 32  1  6  0  0  0
 11 33  1  6  0  0  0
 25 34  1  6  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086971

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
RRVLNNMINXAIKC-OELDTZBJSA-N

> <FORMULA>
C24H40O8S

> <MOLECULAR_WEIGHT>
488.635

> <EXACT_MASS>
488.244388946

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.298366286328736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
1.247108157079624

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.475009027937047

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0279440156027633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2888267438782416

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
120.78109999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholic acid 7-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      19.774 -11.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.774 -12.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.109 -12.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.471 -13.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.777 -13.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.239 -10.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.471 -10.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.109 -11.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.239 -13.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.112 -12.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.471 -15.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.777 -15.113   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.109 -15.883   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.239  -9.266   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.774  -9.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.777 -12.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.475 -12.819   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.918  -9.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.616  -8.452   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.475 -15.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.833  -8.570   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.251  -8.422   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.583  -9.133   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.113 -13.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.113 -15.113   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      17.109 -14.358   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      18.471 -12.019   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      19.774 -14.358   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      21.239 -12.375   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      15.765 -16.637   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      25.225  -6.603   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.750  -9.107   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      19.716 -15.840   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.242 -15.784   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      20.291 -17.342   0.000  0.00  0.00           S+0
HETATM   36  O   UNK     0      18.678 -17.917   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      22.332 -17.231   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.885 -18.919   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   15                                             
CONECT    2    1    4    9   28                                             
CONECT    3    8    5    4   26                                             
CONECT    4    2    3   11   27                                             
CONECT    5    3   12   16   17                                             
CONECT    6    1   10   14   29                                             
CONECT    7    1    8   32                                                  
CONECT    8    3    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9                                                       
CONECT   11    4   13   33                                                  
CONECT   12    5   20   13   30                                             
CONECT   13   11   12                                                       
CONECT   14    6   19   21                                                  
CONECT   15    1                                                            
CONECT   16    5                                                            
CONECT   17    5   24                                                       
CONECT   18   19   22                                                       
CONECT   19   14   18                                                       
CONECT   20   12   25                                                       
CONECT   21   14                                                            
CONECT   22   18   23   31                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   20   24   34                                                  
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30   12                                                            
CONECT   31   22                                                            
CONECT   32    7                                                            
CONECT   33   11   35                                                       
CONECT   34   25                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
7-Sulfocholate	Generator
7-Sulphocholate	Generator
7-Sulphocholic acid	Generator
3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oate	HMDB
3,12-Dihydroxy-7-(sulfooxy)-cholan-24-Oic acid	HMDB
Cholic acid 7-sulfate	HMDB
Cholic acid 7-sulphate	HMDB

Chemical Formula

C₂₄H₄₀O₈S

Average Mass

488.6350 Da

Monoisotopic Mass

488.24439 Da

IUPAC Name

(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

Traditional Name

cholic acid 7-sulfate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChI Key

RRVLNNMINXAIKC-OELDTZBJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
3-hydroxysteroid
12-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C24 bile acids, alcohols, and derivatives (LMST04010444 )

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	-0.1	ALOGPS
logP	1.25	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.78 m³·mol⁻¹	ChemAxon
Polarizability	52.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002421

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022999

KNApSAcK ID

Not Available

Chemspider ID

404001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6673

PubChem Compound

459070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 7-Sulfocholic acid (NP0086971)

MOL for NP0086971 (7-Sulfocholic acid)

3D MOL for NP0086971 (7-Sulfocholic acid)

3D SDF for NP0086971 (7-Sulfocholic acid)

3D-SDF for NP0086971 (7-Sulfocholic acid)

PDB for NP0086971 (7-Sulfocholic acid)

3D PDB for NP0086971 (7-Sulfocholic acid)

SMILES for NP0086971 (7-Sulfocholic acid)

INCHI for NP0086971 (7-Sulfocholic acid)

Structure for NP0086971 (7-Sulfocholic acid)

3D Structure for NP0086971 (7-Sulfocholic acid)