Structure database (LMSD)

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LM IDLMFA01120004
Common Name9-nitro-9E-octadecenoic acid
Systematic Name9-nitro-9E-octadecenoic acid
Synonyms-
Exact Mass
327.2410 (neutral)    Calculate m/z:
FormulaC18H33NO4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassNitro fatty acids [FA0112]
Alternative ClassesUnsaturated fatty acids[FA0103], Octadecanoids[FA02]
PubChem CID11645581
HMDB IDHMDB0062738
CAYMAN ID10008042
InChIKeyCQOAKBVRRVHWKV-SAPNQHFASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H33NO4/c1-2-3-4-5-6-8-11-14-17(19(22)23)15-12-9-7-10-13-16-18(20)21/
h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
SMILESC(CCCCCCC/C(/[N+]([O-])=O)=C\CCCCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
358.20Topological Polar
Surface Area
80.44Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP5.71Molar
Refractivity
93.03