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CHEBI:177819 - (2R,3S,3'S)-2,3,3'-Trihydroxy-beta,beta-carotene-4,4'-dione

ChEBI IDCHEBI:177819
ChEBI Name(2R,3S,3'S)-2,3,3'-Trihydroxy-beta,beta-carotene-4,4'-dione
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H52O5
Net Charge0
Average Mass612.851
Monoisotopic Mass612.38147
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[C@H](O)C1=O
InChIInChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/s1
InChIKeyFHWKCLRYHASIMG-JXBZEQIMSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
(2R,3S,3'S)-2,3,3'-Trihydroxy-beta,beta-carotene-4,4'-dione (CHEBI:177819) is a xanthophyll (CHEBI:27325)
IUPAC Name 
(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Manual XrefsDatabases
58837674ChemSpider