Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36921
Common Name:	6-dehydrotestosterone 17-glucosiduronic acid
Systematic Name:	3-oxoandrosta-4,6-dien-17beta-yl beta-D-glucopyranosiduronic acid
RefMet Name:	6-Dehydrotestosterone 17-glucosiduronic acid
Synonyms:	6,7-didehydrotestosterone O-glucuronide; 6-dehydrotestosterone O-glucuronide [PubChem Synonyms]
Exact Mass:	462.2254 (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:	C25H34O8
InChIKey:	GCIVSXAHMONYLO-HMAFJQTKSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glucuronides [ST0501]
SMILES:	C[C@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5460852
LIPID MAPS ID:	LMST05010024
CHEBI ID:	32709
HMDB ID:	HMDB0010337
Chemspider ID:	4574282

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