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88R : Summary
Code ![](/pdbe/static/images/help.png)
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88R
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C12 H14 O6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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254.236 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(C(=O)O)Cc1cc(OC)c(OC)cc1 |
SMILES
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CACTVS |
3.385 |
COc1ccc(CC(C(O)=O)C(O)=O)cc1OC |
SMILES
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OpenEye OEToolkits |
1.9.2 |
COc1ccc(cc1OC)CC(C(=O)O)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(CC(C(O)=O)C(O)=O)cc1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
COc1ccc(cc1OC)CC(C(=O)O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NQKOQSKMBSAXTD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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32 (18 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2012-02-16
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Last modified at ![](/pdbe/static/images/help.png)
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2014-09-05
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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