RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0138855
RefMet nameAntheraxanthin
Systematic name(1S,4S,6R)-1-[18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-4-ol
SynonymsPubChem Synonyms
Exact mass584.422945 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC40H56O3View other entries in RefMet with this formula
Molecular descriptors
Molfile28987 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)
28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,
40+/m1/s1
InChIKeyOFNSUWBAQRCHAV-OYQUVCAXSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12C(C)(C)C[C@@H](C[C@@]1(C)O2)O)/C=C/C=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 ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC40 isoprenoids
Distribution of Antheraxanthin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Antheraxanthin
External Links
Pubchem CID5281223
LIPID MAPSLMPR01070262
ChEBI ID27867
KEGG IDC08579
PhytoHub DBPHUB000343
Spectral data for Antheraxanthin standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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