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44E : Summary
Code ![](/pdbe/static/images/help.png)
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44E
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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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(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
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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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C15 H29 O8 P
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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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368.36 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(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC |
SMILES
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CACTVS |
3.385 |
CCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCC |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCC |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SFZZRGHNPILUOD-CYBMUJFWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (24 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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2015-02-03
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Last modified at ![](/pdbe/static/images/help.png)
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2016-01-29
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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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