CHEBI:176081 - (3R,3'S,6'R)-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'S,6'R)-b,e-Carotene-3,3'-diol
ChEBI ID CHEBI:176081
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+/m1/s1
InChIKey KBPHJBAIARWVSC-IRHPOQNPSA-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'S,6'R)-b,e-Carotene-3,3'-diol (CHEBI:176081) is a xanthophyll (CHEBI:27325)
IUPAC Name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-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
8385504 ChemSpider
HMDB0003415 HMDB
LMPR01070030 LIPID MAPS
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