Structure Database (LMSD)

Common Name
9-nitro-9E-octadecenoic acid
Systematic Name
9-nitro-9E-octadecenoic acid
Synonyms
LM ID
LMFA01120004
Formula
C18H33NO4
Exact Mass
Calculate m/z
327.240959
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Nitro fatty acids [FA0112]
Unsaturated fatty acids [FA0103]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
CQOAKBVRRVHWKV-SAPNQHFASA-N
InChi (Click to copy)
InChI=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+
SMILES (Click to copy)
C(CCCCCCC/C(/[N+]([O-])=O)=C\CCCCCCCC)(=O)O

Other Databases

HMDB ID
HMDB0062738
CHEBI ID
86329
PubChem CID
11645581
Cayman ID
10008042
GuidePharm ID
6296

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 358.20
Topological Polar Surface Area 80.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.71
Molar Refractivity 93.03

Admin

Created at
-
Updated at
-