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CHEBI:34596 - (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al

ChEBI IDCHEBI:34596
ChEBI Name(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al
Stars
ASCII Name(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al
Last Modified16 January 2020
DownloadsMolfile
FormulaC25H34O3
Net Charge0
Average Mass382.544
Monoisotopic Mass382.25079
SMILES[H]C(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C=O
InChIInChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15-,22-,25+/m0/s1
InChIKeyMFDUGTOOXGORRX-AVKQGYMWSA-N
ChEBI Ontology
Outgoing Relation(s)
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al (CHEBI:34596) is a 12'-apo-carotenal (CHEBI:51972)
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-al (CHEBI:34596) is a allenes (CHEBI:37602)
IUPAC Name 
(2E,4E,6E,8E,10E,12R)-13-[(1R,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
Synonym  Source
C25-Allenic-apo-aldehydeKEGG COMPOUND
UniProt Name  Source
(3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-β-caroten-12'-alUniProt
Manual XrefsDatabases
C14044KEGG COMPOUND