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- ChemComp-UQ9: Ubiquinone-9 -

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Basic information

EntryDatabase: PDB chemical components / ID: UQ9
NameName: Ubiquinone-9
Synonyms: 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18

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Chemical information

Composition
Formula: C54H82O4 / Number of atoms: 140 / Formula weight: 795.226 / Formal charge: 0
Others

3hz9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UQ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HZ9
History
Create componentJun 25, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)CC\C=C(/C)C
CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

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SMILES CANONICAL

CACTVS 3.341COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)/CC/C=C(C)/CC\C=C(C)\CC/C=C(C)/CC\C=C(C)/CCC=C(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C)C

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InChI

InChI 1.03InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24-,42-26+,43-28+,44-30+,45-32-,46-34+,47-36+,48-38+

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InChIKey

InChI 1.03UUGXJSBPSRROMU-YJKFELPISA-N

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SYSTEMATIC NAME

ACDLabs 10.042,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.02,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione

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