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- ChemComp-TDS: 8-HYDROXY-5,7-DIMETHOXY-3-METHYL-2-TRIDECYL-4H-CHROMEN-4-ONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TDS
NameName: 8-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-4H-chromen-4-one
Synonyms: TRIDECYL-STIGMATELLIN

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Chemical information

Composition
Formula: C25H38O5 / Number of atoms: 68 / Formula weight: 418.566 / Formal charge: 0
Others

1vf5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDS / Model coordinates PDB-ID: 1VF5
History
Create componentOct 2, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=C1c2c(OC(=C1C)CCCCCCCCCCCCC)c(O)c(OC)cc2OC
CACTVS 3.341CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C

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InChI

InChI 1.03InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-18(2)23(26)22-20(28-3)17-21(29-4)24(27)25(22)30-19/h17,27H,5-16H2,1-4H3

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InChIKey

InChI 1.03LSHATXKKRQGSEC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.048-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-4H-chromen-4-one
OpenEye OEToolkits 1.5.08-hydroxy-5,7-dimethoxy-3-methyl-2-tridecyl-chromen-4-one

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PDB entries

Showing all 4 items

PDB-1q90:
Structure of the cytochrome b6f (plastohydroquinone : plastocyanin oxidoreductase) from Chlamydomonas reinhardtii

PDB-1vf5:
Crystal Structure of Cytochrome b6f Complex from M.laminosus

PDB-2e76:
Crystal Structure of the Cytochrome b6f Complex with tridecyl-stigmatellin (TDS) from M.laminosus

PDB-4h13:
Crystal Structure of the Cytochrome b6f Complex from Mastigocladus laminosus with TDS

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