Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36347
Common Name:	Dehydrocholic acid
Systematic Name:	3,7,12-Trioxo-5beta-cholan-24-oic acid
RefMet Name:	Dehydrocholic acid
Synonyms:	Dehydro-CA; 3, 7, 12 DHCA; DHCA [PubChem Synonyms]
Exact Mass:	402.2406 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C24H34O5
InChIKey:	OHXPGWPVLFPUSM-KLRNGDHRSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Bile acids and derivatives [ST04]
LIPID MAPS subclass:	C24 bile acids, alcohols, and derivatives [ST0401]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6674
LIPID MAPS ID:	LMST04010106
CHEBI ID:	31459
KEGG ID:	C13154
Plant Metabolite Hub(Pmhub):	MS000000329

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y