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SGS : Summary
Code
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SGS
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One-letter code
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X
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Molecule name
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(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL
3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE
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Synonyms
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1-O-SINAPOYL-BETA-D-GLUCOSE
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Systematic names
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Formula
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C17 H22 O10
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Formal charge
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0
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Molecular weight
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386.351 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OC1OC(C(O)C(O)C1O)CO)\C=C\c2cc(OC)c(O)c(OC)c2 |
SMILES
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CACTVS |
3.341 |
COc1cc(C=CC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1O)OC)\C=C\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
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IUPAC InChI | InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 |
IUPAC InChI key | XRKBRPFTFKKHEF-DGDBGZAXSA-N |
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wwPDB Information |
Atom count
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49 (27 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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D-SACCHARIDE
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Type code
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ATOMS
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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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2006-06-13
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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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