RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159604
RefMet name	Salannin
Systematic name	methyl (Z)-dec-2-en-4,6,8-triynoate
Synonyms	PubChem Synonyms
Exact mass	596.298533 (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	C34H44O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	144220 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39- 15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28?,29+,30?,32-,33+,34-/m1/s1
InChIKey	CJHBVBNPNXOWBA-REXVOHEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@@H](CC(=O)OC)[C@]1(C)C2=C(C)[C@@H](C[C@H]2O[C@H]31)c1ccoc1)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Salannin 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 Salannin
External Links
Pubchem CID	6437066
ChEBI ID	67309
KEGG ID	C08780
HMDB ID	HMDB0257456
EPA CompTox	DTXCID00811254
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)