RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135400
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	28915 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C40 isoprenoids
Distribution of Loroxanthin dodecenoate 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 Loroxanthin dodecenoate
External Links
Pubchem CID	16061272
LIPID MAPS	LMPR01070157
ChEBI ID	166689
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)