Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58201
Common Name:	Wortmannin
Systematic Name:	(1S,6bR,9aS,11R,11bR)-9a,11b-dimethyl-1-[(methyloxy)methyl]-3,6,9-trioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate
RefMet Name:	Wortmannin
Synonyms:	Wartmannin [PubChem Synonyms]
Exact Mass:	428.1471 (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:	C23H24O8
InChIKey:	QDLHCMPXEPAAMD-QAIWCSMKSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC2=O)C2=C1[C@@]1(C)[C@@H](COC)OC(=O)c3coc(c13)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	312145
CHEBI ID:	52289
HMDB ID:	HMDB0259902
KEGG ID:	C15181
MetaCyc ID:	CPD-11924
Natural Products Atlas ID:	NP013422
EPA CompTox DB:	DTXCID30209660
Plant Metabolite Hub(Pmhub):	MS000000906

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