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XAT : Summary
Code
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XAT
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One-letter code
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X
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Molecule name
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(3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL
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Synonyms
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VIOLAXANTHIN
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Systematic names
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Formula
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C40 H56 O4
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Formal charge
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0
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Molecular weight
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600.87 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC1CC(C)(C)C2(OC2(C)C1)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C34OC4(C)CC(O)CC3(C)C)C)C)C)C |
SMILES
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CACTVS |
3.385 |
CC(=CC=CC=C(C)C=CC=C(C)C=C[C]12O[C]1(C)C[CH](O)CC2(C)C)C=CC=C(C)C=C[C]34O[C]3(C)C[CH](O)CC4(C)C |
SMILES
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OpenEye OEToolkits |
1.7.5 |
CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C |
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IUPAC InChI | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 |
IUPAC InChI key | SZCBXWMUOPQSOX-WVJDLNGLSA-N |
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wwPDB Information |
Atom count
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100 (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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2003-12-22
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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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