Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35421
Common Name:	3beta,17alpha,21-Trihydroxy-pregnenone
Systematic Name:	3beta,17alpha,21-Trihydroxy-pregn-5-en-20-one
RefMet Name:	3beta,17alpha,21-Trihydroxy-pregnenone
Synonyms:	3b,17a,21-Trihydroxy-Pregnenone [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:	JNHJGXQUDOYJAK-IYRCEVNGSA-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@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C(=O)CO)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	192735
LIPID MAPS ID:	LMST02030141
CHEBI ID:	27832
HMDB ID:	HMDB0006762
KEGG ID:	C05487
Chemspider ID:	167253
Plant Metabolite Hub(Pmhub):	MS000018743

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