RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0071711
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	316.203845 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H28O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	201163 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	QXVAWAHULUVLPT-FHIBGDQLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Traversianal in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Traversianal
External Links
Pubchem CID	6442110
Chemspider ID	4946207
Spectral data for Traversianal standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)