LNB

(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid

Created:2008-05-05
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count53
Aromatic Bond Count0
2D diagram of LNB

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Chemical Component Summary

Name(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
Systematic Name (OpenEye OEToolkits)(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
FormulaC18 H31 N O4
Molecular Weight325.443
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CCCCCCC/C=C\CC(=C/CCCCC)\[N+]([O-])=O
SMILESCACTVS3.341CCCCCC=C(CC=CCCCCCCCC(O)=O)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0CCCCCC=C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-]
Canonical SMILESCACTVS3.341 CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCC\C=C(/C\C=C/CCCCCCCC(=O)O)\[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
InChIKeyInChI1.03 ZYFTUIURWQWFKQ-QIAGQCQHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL554608
PubChem 5282316
ChEMBL CHEMBL554608
ChEBI CHEBI:34150