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97N : Summary
Code ![](/pdbe/static/images/help.png)
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97N
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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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(2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
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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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C19 H36 O4
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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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328.487 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 |
CCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO |
SMILES
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CACTVS |
3.385 |
CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCCC=CCCCCCCCC(=O)OCC(CO)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KVYUBFKSKZWZSV-ZEVQVBBLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (23 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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2015-08-21
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Last modified at ![](/pdbe/static/images/help.png)
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2016-08-12
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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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