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- ChemComp-I7D: (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~... -

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Basic information

EntryDatabase: PDB chemical components / ID: I7D
NameName: (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one
Synonyms: R.g.Keto-II

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Chemical information

Composition
Formula: C42H60O3 / Number of atoms: 105 / Formula weight: 612.924 / Formal charge: 0
Others

7xxf

Type: non-polymer / PDB classification: HETAIN / Three letter code: I7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XXF
History
Create componentJun 10, 2022
Initial releaseNov 16, 2022
External linksUniChem / ChemSpider / LipidMaps / NMRShiftDB / Nikkaji / PubChem / 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

CACTVS 3.385COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC
OpenEye OEToolkits 2.0.7CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C)C=CCC(C)(C)OC

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SMILES CANONICAL

CACTVS 3.385COC(C)(C)CCC(=O)\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC
OpenEye OEToolkits 2.0.7C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CCC(C)(C)OC)\C)\C)/C=C/CC(C)(C)OC

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InChI

InChI 1.03InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+

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InChIKey

InChI 1.03KSAQIRSWZGLSET-BOIKDPEESA-N

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PDB entries

Showing all 1 items

PDB-7xxf:
Structure of photosynthetic LH1-RC super-complex of Rhodopila globiformis

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