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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H38O4
Molecular Weight 390.5561
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-OXOCHENODEOXYCHOLIC ACID

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

InChI

InChIKey=KNVADAPHVNKTEP-CIGXQKLNSA-N
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1

HIDE SMILES / InChI

Molecular Formula C24H38O4
Molecular Weight 390.5561
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:20:18 UTC 2023
Edited
by admin
on Sat Dec 16 15:20:18 UTC 2023
Record UNII
3MY7NM9XNW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-OXOCHENODEOXYCHOLIC ACID
Common Name English
3-OXO-7.ALPHA.-HYDROXYCHOLAN-24-OIC ACID
Systematic Name English
CHOLAN-24-OIC ACID, 7-HYDROXY-3-OXO-, (5.BETA.,7.ALPHA.)-
Systematic Name English
(5.BETA.,7.ALPHA.)-7-HYDROXY-3-OXOCHOLAN-24-OIC ACID
Systematic Name English
7.ALPHA.-HYDROXY-3-OXO-5.BETA.-CHOLAN-24-OIC ACID
Systematic Name English
Code System Code Type Description
PUBCHEM
5283932
Created by admin on Sat Dec 16 15:20:18 UTC 2023 , Edited by admin on Sat Dec 16 15:20:18 UTC 2023
PRIMARY
FDA UNII
3MY7NM9XNW
Created by admin on Sat Dec 16 15:20:18 UTC 2023 , Edited by admin on Sat Dec 16 15:20:18 UTC 2023
PRIMARY
CAS
4185-00-6
Created by admin on Sat Dec 16 15:20:18 UTC 2023 , Edited by admin on Sat Dec 16 15:20:18 UTC 2023
PRIMARY
EPA CompTox
DTXSID601272325
Created by admin on Sat Dec 16 15:20:18 UTC 2023 , Edited by admin on Sat Dec 16 15:20:18 UTC 2023
PRIMARY
CHEBI
88097
Created by admin on Sat Dec 16 15:20:18 UTC 2023 , Edited by admin on Sat Dec 16 15:20:18 UTC 2023
PRIMARY
Related Record Type Details
DIASTEREOISOMER -> DIASTEREOISOMER
Related Record Type Details
PARENT -> METABOLITE
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