Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67725
Common Name:	Isovelleral
Systematic Name:	(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
RefMet Name:	Isovelleral
Synonyms:	Iso-Velleral; (+)-Isovelleral; CCRIS 1699; NSC 299922 [PubChem Synonyms]
Exact Mass:	232.1463 (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:	C15H20O2
InChIKey:	PJAAESPGJOSQGZ-DZGBDDFRSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organic oxides [C0003940]
ClassyFire subclass:	Organic oxides [C0003940]
ClassyFire direct parent:	Aliphatic homopolycyclic compounds
SMILES:	CC1(C)C[C@H]2C=C(C=O)[C@@]3(C[C@]3(C)[C@H]2C1)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	37839
KEGG ID:	C09692
Natural Products Atlas ID:	NP010015
Plant Metabolite Hub(Pmhub):	MS000020942

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