Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36946
Common Name:	Pregnanediol-3-glucuronide
Systematic Name:	20S-Hydroxy-5beta-pregnan-3alpha-yl beta-D-glucopyranosiduronic acid
RefMet Name:	Pregnanediol-3-glucuronide
Synonyms:	5beta-Pregnane-3alpha,20S-diol-3alpha-glucuronide [PubChem Synonyms]
Exact Mass:	496.3036 (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:	C27H44O8
InChIKey:	ZFFFJLDTCLJDHL-JQYCEVDMSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Glucuronides [ST0501]
SMILES:	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)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:	123796
LIPID MAPS ID:	LMST05010073
HMDB ID:	HMDB0010318
Plant Metabolite Hub(Pmhub):	MS000172449

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