EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187322 - Adonixanthin 3'-beta-D-glucoside/ Adonixanthin 3'-glucoside

ChEBI IDCHEBI:187322
ChEBI NameAdonixanthin 3'-beta-D-glucoside/ Adonixanthin 3'-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H64O8
Net Charge0
Average Mass745.010
Monoisotopic Mass744.46012
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)C2O)C1
InChIInChI=1S/C46H64O8/c1-29(15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)40(49)38(48)27-46(37,9)10)17-13-19-31(3)21-23-36-33(5)25-35(26-45(36,7)8)53-44-43(52)42(51)41(50)39(28-47)54-44/h11-24,35,38-39,41-44,47-48,50-52H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,38+,39-,41-,42?,43?,44-/m1/s1
InChIKeyQIEGUUNVEUEFPY-UDEMINLESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Adonixanthin 3'-beta-D-glucoside/ Adonixanthin 3'-glucoside (CHEBI:187322) is a xanthophyll (CHEBI:27325)
IUPAC Name 
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Manual XrefsDatabases
17220911ChemSpider
LMPR01070101LIPID MAPS