CHEBI:176074 - (3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol
ChEBI ID CHEBI:176074
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H56O2
Net Charge 0
Average Mass 568.886
Monoisotopic Mass 568.42803
InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t35-,36+,37+/m0/s1
InChIKey KBPHJBAIARWVSC-OBXOTRKLSA-N
SMILES O[C@@H]1CC([C@@H](C(=C1)C)/C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C=2C(C[C@H](O)CC2C)(C)C)/C)/C)(C)C
ChEBI Ontology
Outgoing (3R,3'R,6'R,9'-cis)-b,e-Carotene-3,3'-diol (CHEBI:176074) is a xanthophyll (CHEBI:27325)
IUPAC Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Manual Xrefs Databases
30776556 ChemSpider
HMDB0002950 HMDB
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