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
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Prenol lipids
ClassyFire subclass:	Diterpenoids
ClassyFire direct parent:	Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids
SMILES:	CC(=C[C@H]1C(=C)[C@@H](C)[C@@H]2C[C@H]([C@@H](C)C3=C2[C@@H]1C(=C)CC3)OC(=O)C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	163114511
Marine Natural Products DB:	CMNPD9217
Plant Metabolite Hub(Pmhub):	MS000161956

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