RefMet Compound Details

MW structure	28958 (View MW Metabolite Database details)
RefMet name	6'-Hydroxysiphonaxanthin
Systematic name	(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-1,4-dihydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
SMILES	C/C(=C\C=C\C=C(/C)\C=C\C=C(/CO)\C(=O)CC1=C(C)C[C@H](CC1(C)C)O)/C=C/C=C(\C)/C=C/C1(C(=C[C@@H](CC1(C)C)O)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	616.412776 (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	C40H56O5	View other entries in RefMet with this formula
InChI	InChI=1S/C40H56O5/c1-28(16-12-17-30(3)20-21-40(45)32(5)23-35(43)26-39(40,8)9)14-10-11-15-29(2)18-13-19-33(27-41)37(44)24-36-31(4)2 2-34(42)25-38(36,6)7/h10-21,23,34-35,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+, 40?/m1/s1
InChIKey	YQJDYMVGIAROMZ-SLYFCCOISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C40 isoprenoids
Pubchem CID	16061303
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)