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3-​Oxocholic acid

CAT: 0931-T19124-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T19124-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2304-89-4
Target
Endogenous Metabolite
Related Pathways
Metabolism
Purity
0.9963
Bioactivity
3-Oxocholic acid (3-Ketocholic acid) is the metabolite of bile acid and the main product of bile degradation by Clostridium perfringens in the intestine.3-Oxocholic acid is a steroid acid mainly found in the bile of mammals.
Smiles
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O
Molecular Formula
C24H38O5
Molecular Weight
406.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Oxocholic acid

7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo steroid that is cholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a 3-oxo-5beta-steroid, a dihydroxy-5beta-cholanic acid, a bile acid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate.

CAS Number2304-89-4
PubChem CID5283956
IUPAC Name(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H38O5
Molecular Weight406.6
XLogP3.2
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity676
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C
InChI
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/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
OEKUSRBIIZNLHZ-DJDNIQJZSA-N
Chemical Structure
2D Structure
2D structure of 3-Oxocholic acid
CAS: 2304-89-4
CID: 5283956
Formula: C24H38O5
MW: 406.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.6
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass406.27192431
Monoisotopic Mass406.27192431
Topological Polar Surface Area94.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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