Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35467
Common Name:	11beta,21-Dihydroxy-5beta-pregnane-3,20-dione
Systematic Name:	11b,21-Dihydroxy-5b-pregnane-3,20-dione
RefMet Name:	11beta,21-Dihydroxy-5beta-pregnane-3,20-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	348.2301 (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:	C21H32O4
InChIKey:	CTTOFMJLOGMZRN-MGXYISIMSA-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)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:	44263339
LIPID MAPS ID:	LMST02030188
HMDB ID:	HMDB0006757
KEGG ID:	C05475
Chemspider ID:	24850104
Plant Metabolite Hub(Pmhub):	MS000018734

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