Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28700
Common Name:	Ophiobolin A
Systematic Name:	(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
RefMet Name:	Ophiobolin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	400.2614 (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:	C25H36O4
InChIKey:	MWYYLZRWWNBROW-BDZRSQQBSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C25 isoprenoids (sesterterpenes) [PR0105]
LIPID MAPS level4class:	Cheilanthane and ophiobolane sesterterpenoids [LMPR010505]
SMILES:	CC(=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@@H](C(=CC[C@@H]23)C=O)C(=O)C[C@@]4(C)O)O1)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5281387
LIPID MAPS ID:	LMPR0105050001
CHEBI ID:	7777
KEGG ID:	C09145
Plant Metabolite Hub(Pmhub):	MS000020489

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