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57D : Summary
Code
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57D
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One-letter code
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X
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Molecule name
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chrysin
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Synonyms
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5,7-dihydroxy-2-phenyl-4H-chromen-4-one
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Systematic names
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Formula
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C15 H10 O4
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Formal charge
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0
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Molecular weight
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254.237 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1c3c(OC(=C1)c2ccccc2)cc(O)cc3O |
SMILES
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CACTVS |
3.341 |
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O |
Canonical SMILES
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CACTVS |
3.341 |
Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O |
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IUPAC InChI | InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H |
IUPAC InChI key | RTIXKCRFFJGDFG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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29 (19 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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2008-09-01
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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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