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- ChemComp-LUT: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: LUT
NameName: (3R,3'R,6S)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol
Synonyms: (3R,3'R)-BETA,BETA-CAROTENE-3,3'-DIOL; LUTEIN

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Chemical information

Composition
Formula: C40H56O2 / Number of atoms: 98 / Formula weight: 568.871 / Formal charge: 0
Others

1rwt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LUT / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1RWT
History
Create componentDec 22, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(=CC(O)CC1(C)C)C)C)C)C)C)C(C)(C)C2)C
CACTVS 3.341CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
OpenEye OEToolkits 1.5.0CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.341CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)\C=C\C=C(C)\C=C\[C@H]2C(=C[C@H](O)CC2(C)C)C
OpenEye OEToolkits 1.5.0CC1=C(C(C[C@H](C1)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C)\C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03KBPHJBAIARWVSC-NSIPBSJQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,3'S,6R)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol
OpenEye OEToolkits 1.5.0(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol

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