Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70201
Common Name:	Undulatone
Systematic Name:	methyl (Z)-dec-2-en-4,6,8-triynoate
RefMet Name:	Undulatone
Synonyms:	C08787 [PubChem Synonyms]
Exact Mass:	534.2101 (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:	C27H34O11
InChIKey:	VKCVPDRXEYKUOZ-ZZWVBLAUSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@]2(C)[C@@H]2[C@]34CO[C@]2([C@@H]([C@H](C)[C@@H]3[C@H](C(=O)O[C@H]14)OC(=O)C)O)O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281311
KEGG ID:	C08787
Plant Metabolite Hub(Pmhub):	MS000020192

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