RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118369
RefMet name	4-Ketonostoxanthin 3-sulfate
Systematic name	[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-3,5,5-trimethyl-1-cyclohex-3-enyl] hydrogen sulfate
Synonyms	PubChem Synonyms
Exact mass	716.335889 (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	C40H53NaO8S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	75140 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C40H54O8S.Na/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24- 33-31(6)35(41)36(42)38(44)40(33,9)10;/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47);/q;+1/p-1/b12-11+,17-13+,18-14+,23-21+,24-22 +,26-15+,27-16+,28-19+,29-20+;/t34-,36-,37+,38+;/m1./s1
InChIKey	FBGYKZFPASGIAM-LKWSRBIKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@H]([C@@H](C1(C)C)O)O)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H]([C@@H](C1(C)C)O)OS(=O)(=O)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 4-Ketonostoxanthin 3-sulfate 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 4-Ketonostoxanthin 3-sulfate
External Links
Pubchem CID	16061274
LIPID MAPS	LMPR01070160
ChEBI ID	166684
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)