Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36918
Common Name:	25-hydroxyvitamin D2 25-(beta-glucuronide) / 25 hydroxyergocalciferol 25-(beta-glucuronide)
Systematic Name:	(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol 25-D-glucuronide
RefMet Name:	25-Hydroxyvitamin D2 25-(beta-glucuronide)
Synonyms:	[PubChem Synonyms]
Exact Mass:	588.3662 (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:	C34H52O8
InChIKey:	MWEHQOJAQKGFMP-LPWBXTEISA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glucuronides [ST0501]
SMILES:	C=C1CC[C@@H](C/C/1=C/C=C/1\CCC[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)/C=C/[C@H](C)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)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:	9547260
LIPID MAPS ID:	LMST05010021
HMDB ID:	HMDB0010360
Chemspider ID:	7826200

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