Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35474
Common Name:	21-hydroxy-5beta-pregnane-3,11,20-trione
Systematic Name:	21-hydroxy-5beta-pregnane-3,11,20-trione
RefMet Name:	21-Hydroxy-5beta-pregnane-3,11,20-trione
Synonyms:	21-Hydroxy-5b-pregnane-3,11,20-trione [PubChem Synonyms]
Exact Mass:	346.2144 (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:	C21H30O4
InChIKey:	ZDUVZJUTJOBJHS-HNEBDTNWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)[C@@]3(C)CC(=O)[C@H]21
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44263345
LIPID MAPS ID:	LMST02030196
CHEBI ID:	172122
HMDB ID:	HMDB0006756
Chemspider ID:	24850108
Plant Metabolite Hub(Pmhub):	MS000018735

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