Basic information
- CAS
4185-01-7- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
WMUMZOAFCDOTRW-OVEHVULHSA-N- Molecular formula
- C24H38O4
- Average molar mass
- 390.6 g/mol
- Monoisotopic mass
- 390.27700969
Names & identifiers
- Preferred name
- 12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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
- English name
- 12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOICACID
- Molecular formula
- C24H38O4
- Molecular weight
- 390.56
Names & synonyms
3-oxodeoxycholic acid12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic AcidCCRIS 3989ID36RLU01B(5beta,12alpha)-12-hydroxy-3-oxocholan-24-oic acidUNII-ID36RLU01B3-Oxo-12alpha-hydroxy-5beta-cholanoic Acid(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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 acidCHEBI:8810412a-Hydroxy-3-oxo-5b-cholanoate12a-Hydroxy-3-oxo-5b-cholanoic acid12a-Hydroxy-3-oxo-5b-cholan-24-Oate
Show more names
(R)-4-((5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid5β-CHOLANIC ACID-12α-OL-3-ONEUrsodeoxycholic Acid Impurity 163-Oxodeoxycholic Acid (Standard)3-Oxo-12α-hydroxy-5β-cholanoic Acid3-keto-12α-hydroxy-5β-cholan-24-oic acid(5β,12α)-12-Hydroxy-3-oxocholan-24-oic acid12-ALPHA-HYDROXY-3-OXO-5-BETA-CHOLANOICACIDCholan-24-oic acid, 12-hydroxy-3-oxo-, (5β,12α)-
12alpha-Hydroxy-3-oxo-5beta-cholanoate12a-Hydroxy-3-keto-5b-cholan-24-Oate12a-Hydroxy-3-oxo-5b-cholan-24-Oic acid12a-Hydroxy-3-keto-5b-cholan-24-Oic acid(5b,12a)-12-Hydroxy-3-oxocholan-24-Oate12alpha-Hydroxy-3-keto-5beta-cholan-24-Oate(5b,12a)-12-Hydroxy-3-oxocholan-24-Oic acid3-OXO-12.ALPHA.-HYDROXYCHOLAN-24-OIC ACID
Database identifiers
- CAS
4185-01-7- PubChem CID
- 160738
- ChEBI
CHEBI:88104- UNII
- ID36RLU01B
- Nikkaji
- J324.809G
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Melting point
- 105 °C · >105°C (dec.)
- Boiling point
- 545.9 · 545.9±35.0 °C(Predicted)
- Density
- 1.124 · 1.124±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.76 · 4.76±0.10(Predicted)
- color
- White to Off-White
- InChIKey
- WMUMZOAFCDOTRW-COERZIJBNA-N
- SMILES
- [C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCC(=O)O |&1:0,4,11,13,16,18,20,23,25,r|
- FDA UNII
- 36 RLU01B · ID36RLU01B
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 25 · NA.25
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Uses3-Oxo-12a-hydroxy-5β-cholanoic Acid is a keto bile acid derivative.
Upstream & downstream products
Downstream products
Suppliers25 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
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医恩医疗系统研发(上海)有限公司021-58958002 18930822973 · [email protected]
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深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
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上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海安谱实验科技股份有限公司18502138905 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
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上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: A 3-oxo steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone.
Related reactions
1 records
Compound notes
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