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- ChemComp-II0: (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E}... -

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Basic information

EntryDatabase: PDB chemical components / ID: II0
NameName: (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17- ...Name: (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
Synonyms: Alloxanthin

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Chemical information

Composition
Formula: C40H52O2 / Number of atoms: 94 / Formula weight: 564.84 / Formal charge: 0
Others

7y7b

Type: non-polymer / PDB classification: HETAIN / Three letter code: II0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Y7B
History
Create componentJul 1, 2022
Initial releaseApr 12, 2023
Modify synonymsApr 19, 2023
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

CACTVS 3.385CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH](O)CC2(C)C
OpenEye OEToolkits 2.0.7CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C#CC2=C(C)C[C@@H](O)CC2(C)C
OpenEye OEToolkits 2.0.7CC1=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#CC2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C

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InChI

InChI 1.06InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1

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InChIKey

InChI 1.06DVICWXUADSCSLL-DDEWRDOISA-N

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