Metabolomics Structure Database

 
MW REGNO: 36268
Common Name:Isohyodeoxycholic acid
Systematic Name:3beta,6alpha-dihydroxy-5beta-cholan-24-oic acid
RefMet Name:Isohyodeoxycholic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
392.2927 (neutral)    Calculate m/z:
Formula:C24H40O4
InChIKey:DGABKXLVXPYZII-MMTMODRTSA-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]
Massbank MS spectra:View MS spectra
SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H]([C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5283822
LIPID MAPS ID:LMST04010026
CHEBI ID:166735
HMDB ID:HMDB0000664
Chemspider ID:4446910
METLIN ID:5634
EPA CompTox DB:DTXCID20810547
Plant Metabolite Hub(Pmhub):MS000009801

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

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