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- ChemComp-AXT: ASTAXANTHIN -

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Basic information

EntryDatabase: PDB chemical components / ID: AXT
NameName: astaxanthin / Synonyms: 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE

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Chemical information

Composition
Formula: C40H52O4 / Number of atoms: 96 / Formula weight: 596.838 / Formal charge: 0
Others

1gka

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXT / Ideal coordinates details: not provided / Model coordinates PDB-ID: 1GKA
History
Create componentAug 10, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C(=O)C(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2O)C
CACTVS 3.341CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)[CH](O)CC2(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C

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SMILES CANONICAL

CACTVS 3.341CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C
OpenEye OEToolkits 1.5.0CC1=C(C(C[C@@H](C1=O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C

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InChI

InChI 1.03InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1

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InChIKey

InChI 1.03MQZIGYBFDRPAKN-UWFIBFSHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione
OpenEye OEToolkits 1.5.0(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

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PDB entries

Showing all 6 items

PDB-1gka:
The molecular basis of the coloration mechanism in lobster shell. beta-crustacyanin at 3.2 A resolution

PDB-6zzx:
Structure of low-light grown Chlorella ohadii Photosystem I

PDB-8c18:
Solution structure of carotenoid-binding protein AstaPo1 in complex with astaxanthin

PDB-8i34:
The crystal structure of EPD-BCP1 from a marine sponge

PDB-9kqp:
PSI-LHCI supercomplex binding with 10 Lhcas from C. subellipsoidea

PDB-9kqq:
PSI-LHCI supercomplex binding with 8 Lhcas from C. subellipsoidea

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