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- ChemComp-HEQ: 3-[18-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEX-1-ENYL)-3,7,12,16-TETRA... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HEQ
Status

EQ3

Status: Obsoleted / Replaced by: EQ3
NameName: 3-[18-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15, 17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-enone
Synonyms: 3-HYDROXYECHINENONE

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Chemical information

Composition
Formula: C40H54O2 / Number of atoms: 96 / Formula weight: 566.856 / Formal charge: 0
Others

1m98
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1M98
History
Create componentJul 29, 2002
Modify descriptorJun 4, 2011
Obsolete componentMay 3, 2017
External linksUniChem / ChemSpider / 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 12.01CC1(C)CC(O)CC(C)=C1\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)CCC2(C)C
CACTVS 3.385CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)C(C)(C)C[CH](O)C1
OpenEye OEToolkits 1.7.6CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1=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)CCC2(C)C)C(C)(C)C[C@@H](O)C1
OpenEye OEToolkits 1.7.6CC1=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/C2=C(C(=O)CCC2(C)C)C)/C)/C

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InChI

InChI 1.03InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m0/s1

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InChIKey

InChI 1.03ZRCXVNZZDQGBQT-YGHCRLPZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3'S)-3'-hydroxy-beta,beta-caroten-4-one
OpenEye OEToolkits 1.7.62,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

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