RefMet Compound Details

MW structure	70312 (View MW Metabolite Database details)
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
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)
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
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
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Pubchem CID	5281524
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)