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HXA : Summary
Code
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HXA
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One-letter code
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X
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Molecule name
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DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
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Systematic names
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Formula
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C22 H32 O2
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Formal charge
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0
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Molecular weight
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328.488 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC |
SMILES
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CACTVS |
3.341 |
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O |
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IUPAC InChI | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- |
IUPAC InChI key | MBMBGCFOFBJSGT-KUBAVDMBSA-N |
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wwPDB Information |
Atom count
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56 (24 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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2000-08-03
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Last modified at
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2011-06-04
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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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