Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70312
Common Name:	Laserpitin
Systematic Name:	[(3R,3aS,4S,6R,8S,8aS)-3,6-dihydroxy-3-isopropyl-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
RefMet Name:	Laserpitin
Synonyms:	AC1NQYKY; SureCN5334359; MEGxp0_001744; ACon1_000435 [PubChem Synonyms]
Exact Mass:	450.2618 (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:	C25H38O7
InChIKey:	LYTPVRMVQVQYGM-NVWKHIKUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C=C(/C)\C(=O)O[C@H]1C[C@](C)(C(=O)[C@H]([C@@]2(C)CC[C@@](C(C)C)([C@H]12)O)OC(=O)/C(=C\C)/C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281524
KEGG ID:	C09697
Plant Metabolite Hub(Pmhub):	MS000020947

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