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EMO : Summary
Code
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EMO
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One-letter code
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X
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Molecule name
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3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE
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Synonyms
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EMODIN
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Systematic names
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Formula
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C15 H10 O5
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Formal charge
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0
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Molecular weight
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270.237 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C |
SMILES
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CACTVS |
3.341 |
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O |
Canonical SMILES
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CACTVS |
3.341 |
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O |
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IUPAC InChI | InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 |
IUPAC InChI key | RHMXXJGYXNZAPX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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30 (20 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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2000-05-24
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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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