RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136685
RefMet name	Lactaroviolin
Systematic name	4-methyl-7-(prop-1-en-2-yl)azulene-1-carbaldehyde
Synonyms	PubChem Synonyms
Exact mass	210.104465 (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	C15H14O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	47108 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3
InChIKey	PUEUPUYRYIOTKZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)c1ccc(C)c2ccc(C=O)c2c1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Lactaroviolin 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 Lactaroviolin
External Links
Pubchem CID	123595
ChEBI ID	6350
KEGG ID	C09696
HMDB ID	HMDB0035896
Chemspider ID	110188
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)