RefMet Compound Details

MW structure	157801 (View MW Metabolite Database details)
RefMet name	4-Oxomytiloxanthin
Systematic name	(6S)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILES	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)C1(C)CC(CC1(C)C)O)\O)/C=C/C=C(\C)/C#CC1=C(C)C(=O)C(CC1(C)C)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	612.381475 (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	C40H52O5	View other entries in RefMet with this formula
InChI	InChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)2 5-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35+,40-/m 1/s1
InChIKey	PBOUPDPWSRTITJ-PLFYQAFXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C40 isoprenoids
Pubchem CID	16061213
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)