Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	176020
Common Name:	sinulobatin A
Systematic Name:	[(1S,2R,3aS,4S,6R,6aS)-1,4-dimethyl-5,7-dimethylidene-6-(2-methylprop-1-enyl)-2,3,3a,4,6,6a,8,9-octahydro-1H-phenalen-2-yl] acetate
RefMet Name:	Sinulobatin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	340.2402 (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:	C23H32O2
InChIKey:	VOBUCDDMRBLGPS-VOQHJLGFSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C20 isoprenoids
SMILES:	CC(C)=C[C@@H]1[C@@H]2C3[C@@H](C[C@@H](OC(C)=O)[C@@H](C)C=3CCC2=C)[C@H](C)C1=C
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties:

No data available

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