Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	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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All Database Links Calculated Properties Human Pathways

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

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	406.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.76 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	5.05
Molar Refractivity:	109.67
Fraction sp3 Carbons:	0.96
sp3 Carbons:	23

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