RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160050
RefMet name	Synaptolepis factor K1
Systematic name	(3E,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
Synonyms	PubChem Synonyms
Exact mass	614.381869 (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	C36H54O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70226 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27( 25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27?,29-,30+,31-,32- ,33+,34?,35-,36-/m1/s1
InChIKey	WMCDWPXXDIUVBI-CPPPOWOWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@]12C[C@@H](C)[C@@]34[C@@H]5[C@H]1OC(/C=C\CCCCCCCCCCCCC[C@H]1[C@H](C)C(=O)[C@](C31)([C@@H]([C@]1(CO)[C@H]5O1)O)O)(O2)O4 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 Synaptolepis factor K1 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 Synaptolepis factor K1
External Links
Pubchem CID	118701522
ChEBI ID	9377
KEGG ID	C09192
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)