Deoxycholic acid

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Systematic / IUPAC Name: 4-(3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

ID: Reference388

Other Names: 3α,12α-Dihydroxy-5β-cholan-24-oic acid;
3α,12α-Dihydroxy-5β-cholanate;
Cholan-24-oic acid, 3,12-dihydroxy-, (3-α,5-β,12-α)-;
Choleic acid;
7α-Deoxycholic acid ; more

Formula: C24H40O4

Class: Endogenous Metabolites

Spectral Data

Deoxycholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Orbitrap Fusion with FAIMS
No. of Spectral Trees 2
No. of Spectra 1822
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 6/18/2020 1:30:33 PM
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Identificators

InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChI Key KXGVEGMKQFWNSR-LLQZFEROSA-N
Canonical SMILES O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
CAS 83443
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Other Names 3α,12α-Dihydroxy-5β-cholan-24-oic acid;
3α,12α-Dihydroxy-5β-cholanate;
Cholan-24-oic acid, 3,12-dihydroxy-, (3-α,5-β,12-α)-;
Choleic acid;
7α-Deoxycholic acid;
Degalol;
Deoxycholatic acid;
Droxolan;
Pyrochol;
Septochol;
Cholic acid, deoxy-;
DXC

In Other Databases

PubChem 222528
KEGG C11171; C04483
LipidsMAPs LMST04010040
HMDb HMDB00626
ChemIDPlus 000302954; 115349149
Wikipedia Deoxycholic_acid
ChEBI CHEBI:28834
ChemSpider 193196
ChEMBL CHEMBL406393