RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118453
RefMet name	Laserpitin
Systematic name	[(3R,3aS,4S,6R,8S,8aS)-3,6-dihydroxy-3-isopropyl-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
Synonyms	PubChem Synonyms
Exact mass	450.261755 (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	C25H38O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70312 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H38O7/c1-9-15(5)21(27)31-17-13-24(8,29)19(26)20(32-22(28)16(6)10-2)23(7)11-12-25(30,14(3)4)18(17)23/h9-10,14,17-18,20, 29-30H,11-13H2,1-8H3/b15-9-,16-10-/t17-,18+,20+,23-,24+,25+/m0/s1
InChIKey	LYTPVRMVQVQYGM-NVWKHIKUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(/C)\C(=O)O[C@H]1C[C@](C)(C(=O)[C@H]([C@@]2(C)CC[C@@](C(C)C)([C@H]12)O)OC(=O)/C(=C\C)/C)O 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 Laserpitin 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 Laserpitin
External Links
Pubchem CID	5281524
ChEBI ID	6381
KEGG ID	C09697
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)