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CHEBI:177675 - (2R,2'R,3S,3'S)-2,2',3,3'-Tetrahydroxy-beta,beta-carotene-4,4'-dione

ChEBI IDCHEBI:177675
ChEBI Name(2R,2'R,3S,3'S)-2,2',3,3'-Tetrahydroxy-beta,beta-carotene-4,4'-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H52O6
Net Charge0
Average Mass628.850
Monoisotopic Mass628.37639
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)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1=O
InChIInChI=1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1
InChIKeyYKKUKLUVLWQEBJ-RWLMSABTSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
(2R,2'R,3S,3'S)-2,2',3,3'-Tetrahydroxy-beta,beta-carotene-4,4'-dione (CHEBI:177675) is a xanthophyll (CHEBI:27325)
IUPAC Name 
(5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Manual XrefsDatabases
58837675ChemSpider