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- ChemComp-7OT: SPHEROIDENE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 7OT
NameName: spheroidene
Synonyms: (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene

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Chemical information

Composition
Formula: C41H60O / Number of atoms: 102 / Formula weight: 568.914 / Formal charge: 0
Others

7pbw

SPO

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7OT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PBW / Parent comp.: SPO
History
Create componentAug 13, 2021
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 2.0.7CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

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InChIKey

InChI 1.03FJOCMTHZSURUFA-AXYGSFPTSA-N

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PDB entries

Showing all 1 items

PDB-7pbw:
Cryo-EM structure of light harvesting complex 2 from Rba. sphaeroides.

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