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28E : Summary
Code
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28E
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One-letter code
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X
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Molecule name
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(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
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Synonyms
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Epicatechin
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Systematic names
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Formula
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C15 H14 O6
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Formal charge
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0
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Molecular weight
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290.268 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O |
SMILES
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CACTVS |
3.385 |
O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O |
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IUPAC InChI | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 |
IUPAC InChI key | PFTAWBLQPZVEMU-UKRRQHHQSA-N |
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wwPDB Information |
Atom count
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35 (21 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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2013-09-09
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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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