Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	72157
Common Name:	11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid
Systematic Name:	11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid
RefMet Name:	11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	362.2093 (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:	C21H30O5
InChIKey:	NCZRCNAAHNGILW-WVQAOHMYSA-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=C1CC[C@H]1[C@@H]3CC[C@H](C(C(=O)O)O)[C@@]3(C)C[C@@H]([C@H]21)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15160136
LIPID MAPS ID:	LMST02030223
CHEBI ID:	166771
HMDB ID:	HMDB0011651

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