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RMN : Summary
Code ![](/pdbe/static/images/help.png)
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RMN
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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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(R)-MANDELIC 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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C8 H8 O3
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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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152.147 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 |
10.04 |
O=C(O)C(O)c1ccccc1 |
SMILES
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CACTVS |
3.341 |
O[CH](C(O)=O)c1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(C(=O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@@H](C(O)=O)c1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)[C@H](C(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IWYDHOAUDWTVEP-SSDOTTSWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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19 (11 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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1999-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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