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AXT : Summary
Code
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AXT
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One-letter code
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X
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Molecule name
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ASTAXANTHIN
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Synonyms
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3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
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Systematic names
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Formula
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C40 H52 O4
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Formal charge
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0
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Molecular weight
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596.838 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=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 |
SMILES
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CACTVS |
3.341 |
CC(=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 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=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 |
Canonical SMILES
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CACTVS |
3.341 |
CC(=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 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=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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IUPAC InChI | InChI=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 |
IUPAC InChI key | MQZIGYBFDRPAKN-UWFIBFSHSA-N |
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wwPDB Information |
Atom count
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96 (44 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2001-08-10
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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