RefMet Compound Details

MW structure	28915 (View MW Metabolite Database details)
RefMet name	Loroxanthin dodecenoate
Systematic name	[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-2-[(E)-2-[(4S)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]ethenyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dodec-2-enoate
SMILES	CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@H]1C(=C[C@H](CC1(C)C)O)C)\C)/C=C/C1=C(C)C[ C@@H](CC1(C)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	764.574360 (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	C52H76O4	View other entries in RefMet with this formula
InChI	InChI=1S/C52H76O4/c1-11-12-13-14-15-16-17-18-19-30-50(55)56-39-45(32-34-49-44(6)36-47(54)38-52(49,9)10)29-23-28-41(3)25-21-20-24-4 0(2)26-22-27-42(4)31-33-48-43(5)35-46(53)37-51(48,7)8/h19-35,46-48,53-54H,11-18,36-39H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,33-31+ ,34-32+,40-24+,41-25+,42-27+,45-29-/t46-,47+,48-/m1/s1
InChIKey	TXBAOQMCVDHBKR-MHQWOFPGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C40 isoprenoids
Pubchem CID	16061272
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)