NP-MRD: Showing NP-Card for 7-Ketodeoxycholic acid (NP0334636)

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Record Information

Version

2.0

Created at

2024-09-10 19:15:01 UTC

Updated at

2024-09-10 19:15:02 UTC

NP-MRD ID

NP0334636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Ketodeoxycholic acid

Description

7-Ketodeoxycholic acid, also known as 7-oxodeoxycholate, 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. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. 7-Ketodeoxycholic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids are steroid acids found predominantly in bile of mammals. 7-Ketodeoxycholic acid was first documented in 1986 (PMID: 3660436). Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit (PMID: 2079611).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231218302D          

 33 36  0  0  1  0            999 V2000
    9.6040   -6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040   -7.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3185   -7.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0330   -7.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0330   -6.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3185   -5.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -7.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4619   -7.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -5.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1764   -5.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1764   -5.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4619   -4.5919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7475   -5.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -6.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459   -5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0756   -4.8258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297   -4.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1340   -3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880   -3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1923   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4051   -2.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7777   -3.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -7.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0098   -5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331   -7.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   -7.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4619   -6.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3906   -5.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1819   -6.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4083   -3.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191   -6.6100    0.0000 H   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
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  8 23  2  0  0  0  0
  5 24  1  1  0  0  0
  4 25  1  1  0  0  0
 11 26  1  1  0  0  0
  2 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28  8  1  0  0  0  0
 28 10  1  0  0  0  0
 28 29  1  1  0  0  0
 10 30  1  6  0  0  0
 12 31  1  6  0  0  0
 17 32  1  6  0  0  0
  9 33  1  6  0  0  0
M  END


  Mrv0541 02231218302D          

 33 36  0  0  1  0            999 V2000
    9.6040   -6.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040   -7.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3185   -7.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0330   -7.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0330   -6.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3185   -5.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -7.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4619   -7.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -5.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1764   -5.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1764   -5.0044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4619   -4.5919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7475   -5.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9610   -6.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459   -5.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0756   -4.8258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3297   -4.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1340   -3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880   -3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1923   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4051   -2.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7777   -3.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -7.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0098   -5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331   -7.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770   -4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074   -7.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4619   -6.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3906   -5.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1819   -6.5441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4083   -3.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7191   -6.6100    0.0000 H   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
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  8 23  2  0  0  0  0
  5 24  1  1  0  0  0
  4 25  1  1  0  0  0
 11 26  1  1  0  0  0
  2 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28  8  1  0  0  0  0
 28 10  1  0  0  0  0
 28 29  1  1  0  0  0
 10 30  1  6  0  0  0
 12 31  1  6  0  0  0
 17 32  1  6  0  0  0
  9 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334636

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
RHCPKKNRWFXMAT-RRWYKFPJSA-N

> <FORMULA>
C24H38O5

> <MOLECULAR_WEIGHT>
406.5555

> <EXACT_MASS>
406.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.21580885416091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.8680087103333336

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.361716908839632

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.437955163437767

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3259310991429306

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
109.86409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ketodeoxycholic acid

> <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      17.927 -11.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.927 -13.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.261 -13.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.595 -13.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.595 -11.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.261 -10.882   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.929 -13.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.262 -13.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.929 -10.882   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.596 -10.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.596  -9.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.262  -8.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.929  -9.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.061 -11.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.966 -10.112   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.274  -9.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.749  -7.548   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.250  -7.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.724  -5.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.226  -5.451   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      30.623  -3.968   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      31.318  -6.543   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      24.597 -13.965   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.552 -10.167   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      20.595 -14.735   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      24.597  -7.805   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.440 -13.591   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      23.262 -11.652   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      23.129 -10.311   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      24.606 -12.216   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      23.162  -7.087   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.552  -6.352   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      21.876 -12.339   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   25                                             
CONECT    5    4    6    9   24                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7   23   28                                                  
CONECT    9    5   13   28   33                                             
CONECT   10   11   14   28   30                                             
CONECT   11   10   12   16   26                                             
CONECT   12   11   13   31                                                  
CONECT   13   12    9                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    8                                                            
CONECT   24    5                                                            
CONECT   25    4                                                            
CONECT   26   11                                                            
CONECT   27    2                                                            
CONECT   28    9    8   10   29                                             
CONECT   29   28                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   17                                                            
CONECT   33    9                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
(3alpha,5beta,12alpha)-3,12-Dihydroxy-7-oxocholan-24-Oic acid	ChEBI
3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoic acid	ChEBI
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate	ChEBI
3alpha,12alpha-Diol-7-one-5beta-cholanoic acid	ChEBI
7-Oxodeoxycholic acid	ChEBI
(3a,5b,12a)-3,12-Dihydroxy-7-oxocholan-24-Oate	Generator
(3a,5b,12a)-3,12-Dihydroxy-7-oxocholan-24-Oic acid	Generator
(3alpha,5beta,12alpha)-3,12-Dihydroxy-7-oxocholan-24-Oate	Generator
(3Α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-Oate	Generator
(3Α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-Oic acid	Generator
3a,12a-Dihydroxy-7-keto-5b-cholanoate	Generator
3a,12a-Dihydroxy-7-keto-5b-cholanoic acid	Generator
3alpha,12alpha-Dihydroxy-7-keto-5beta-cholanoate	Generator
3Α,12α-dihydroxy-7-keto-5β-cholanoate	Generator
3Α,12α-dihydroxy-7-keto-5β-cholanoic acid	Generator
3a,12a-Dihydroxy-7-oxo-5b-cholanate	Generator
3a,12a-Dihydroxy-7-oxo-5b-cholanic acid	Generator
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanic acid	Generator
3Α,12α-dihydroxy-7-oxo-5β-cholanate	Generator
3Α,12α-dihydroxy-7-oxo-5β-cholanic acid	Generator
3a,12a-Diol-7-one-5b-cholanoate	Generator
3a,12a-Diol-7-one-5b-cholanoic acid	Generator
3alpha,12alpha-Diol-7-one-5beta-cholanoate	Generator
3Α,12α-diol-7-one-5β-cholanoate	Generator
3Α,12α-diol-7-one-5β-cholanoic acid	Generator
7-Oxodeoxycholate	Generator
7-Ketodeoxycholate	Generator
(3a,5b,12a)-3,12-Dihydroxy-7-oxo-cholan-24-Oate	HMDB
(3a,5b,12a)-3,12-Dihydroxy-7-oxo-cholan-24-Oic acid	HMDB
3 alpha,12 alpha-Diol-7-one-5 beta-cholanoate	HMDB
3 alpha,12 alpha-Diol-7-one-5 beta-cholanoic acid	HMDB
3 alpha,7 alpha-Dihydroxy-7-keto-5 beta-cholanoate	HMDB
3 alpha,7 alpha-Dihydroxy-7-keto-5 beta-cholanoic acid	HMDB
3a,12a-Dihydroxy-7-oxo-5b-cholan-24-Oate	HMDB
3a,12a-Dihydroxy-7-oxo-5b-cholan-24-Oic acid	HMDB
7-Ketodeoxycholic acid, (3alpha,12alpha)-isomer	HMDB
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-Dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate	HMDB
7-Ketodeoxycholic acid	ChEBI

Chemical Formula

C₂₄H₃₈O₅

Average Mass

406.5555 Da

Monoisotopic Mass

406.27192 Da

IUPAC Name

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

Traditional Name

7-ketodeoxycholic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1

InChI Key

RHCPKKNRWFXMAT-RRWYKFPJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
3-hydroxysteroid
7-oxosteroid
3-alpha-hydroxysteroid
12-hydroxysteroid
Oxosteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

7-oxo steroid (CHEBI:16390 )
oxo-5beta-cholanic acid (CHEBI:16390 )
C24 bile acids, alcohols, and derivatives (LMST04010184 )

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	2.61	ALOGPS
logP	2.87	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.86 m³·mol⁻¹	ChemAxon
Polarizability	46.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0000391

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022009

KNApSAcK ID

Not Available

Chemspider ID

163659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5380

PubChem Compound

188292

PDB ID

Not Available

ChEBI ID

16390

Good Scents ID

Not Available

References

General References

Kuramoto T, Furukawa Y, Nishina T, Sugimoto T, Mahara R, Tohma M, Kihira K, Hoshita T: Identification of short side chain bile acids in urine of patients with cerebrotendinous xanthomatosis. J Lipid Res. 1990 Oct;31(10):1895-902. [PubMed:2079611 ]
Kihira K, Shimazu K, Kuwabara M, Yoshii M, Takeuchi H, Nakano I, Ozawa S, Onuki M, Hatta Y, Hoshita T: Bile acid profiles in bile, urine, and feces of a patient with cerebrotendinous xanthomatosis. Steroids. 1986 Jul-Aug;48(1-2):109-19. doi: 10.1016/0039-128x(86)90045-0. [PubMed:3660436 ]

Showing NP-Card for 7-Ketodeoxycholic acid (NP0334636)

MOL for NP0334636 (7-Ketodeoxycholic acid)

3D MOL for NP0334636 (7-Ketodeoxycholic acid)

3D SDF for NP0334636 (7-Ketodeoxycholic acid)

3D-SDF for NP0334636 (7-Ketodeoxycholic acid)

PDB for NP0334636 (7-Ketodeoxycholic acid)

3D PDB for NP0334636 (7-Ketodeoxycholic acid)

SMILES for NP0334636 (7-Ketodeoxycholic acid)

INCHI for NP0334636 (7-Ketodeoxycholic acid)

Structure for NP0334636 (7-Ketodeoxycholic acid)

3D Structure for NP0334636 (7-Ketodeoxycholic acid)