Structure Database (LMSD)

O OH
Common Name
6,9,12-Eicosatriynoic acid
Systematic Name
6,9,12-Eicosatriynoic acid
Synonyms
LM ID
LMFA01030697
Formula
C20H28O2
Exact Mass
Calculate m/z
300.20893
Sum Composition
FA 20:6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
RSMFQLSQGBXLJC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-7,10,13,16-19H2,1H3,(H,21,22)
SMILES (Click to copy)
C(CCCCC#CCC#CCC#CCCCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
3520
CHEBI ID
165477
PubChem CID
9543607

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 353.66
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.78
Molar Refractivity 92.04

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022