Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201163
Common Name:	Traversianal
Systematic Name:	(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-12-isopropenyl-1,4-dimethyl-6-oxo-tricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
RefMet Name:	Traversianal
Synonyms:	[PubChem Synonyms]
Exact Mass:	316.2038 (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:	C20H28O3
InChIKey:	QXVAWAHULUVLPT-FHIBGDQLSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Prenol lipids
ClassyFire subclass:	Diterpenoids
ClassyFire direct parent:	Fusicoccane diterpenoids
MoNA MS spectra:	View MS spectra
SMILES:	C=C(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC(=O)[C@@]3(C(=CC[C@@H]12)C=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6442110
Chemspider ID:	4946207
Plant Metabolite Hub(Pmhub):	MS000013617

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