Structure Database (LMSD)

Systematic Name
14E-eicosenoic acid
Synonyms
LM ID
LMFA01031278
Formula
C20H38O2
Exact Mass
Calculate m/z
310.287181
Sum Composition
FA 20:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bos taurus (#9913)
Mammalia (#40674)
Identification of Carbon-Carbon Double Bond Stereochemistry in Unsaturated Fatty Acids by Charge-Remote Fragmentation of Fixed-Charge Derivatives.,
Anal Chem, 2022
Pubmed ID: 36342869

String Representations

InChiKey (Click to copy)
RMUJWENALAQPCS-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7H,2-5,8-19H2,1H3,(H,21,22)/b7-6+
SMILES (Click to copy)
C(CCCCCCCCCCCC/C=C/CCCCC)(=O)O

Other Databases

PubChem CID
14513487

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 17
Van der Waals Molecular Volume 366.86
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.89
Molar Refractivity 96.32

Admin

Created at
14th Dec 2022
Updated at
14th Dec 2022