Structure Database (LMSD)

Common Name
(E)-7,9-diene-11-carbonyl stearic acid
Systematic Name
11-oxo-(7E,9E)-octdecadienoic acid
Synonyms
LM ID
LMFA01060226
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Urtica fissa (#644075)
Magnoliopsida (#3398)
Chemical constituents from Urtica fissa stem and their inhibitory effects on α-glucosidase activity.,
Nat Prod Res, 2019
Pubmed ID: 31674849

String Representations

InChiKey (Click to copy)
DTNGNOOCSCWFAY-LQAKELLUSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h6,9,12,15H,2-5,7-8,10-11,13-14,16H2,1H3,(H,20,21)/b9-6+,15-12+
SMILES (Click to copy)
C(CCCCC/C=C/C=C/C(=O)CCCCCCC)(=O)O

Other Databases

PubChem CID
171118740

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.06
Molar Refractivity 87.38

Admin

Created at
13th May 2020
Updated at
2nd Feb 2021