Structure Database (LMSD)

Common Name
12,14-Heptacosadiynoic acid
Systematic Name
12,14-Heptacosadiynoic acid
Synonyms
LM ID
LMFA01030701
Formula
C27H46O2
Exact Mass
Calculate m/z
402.34978
Sum Composition
FA 27:4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
WFKKPVSAXVSKCE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-12,17-26H2,1H3,(H,28,29)
SMILES (Click to copy)
C(CCCCCCCCCCC#CC#CCCCCCCCCCCCC)(=O)O

Other Databases

LIPIDAT ID
4023
CHEBI ID
165450
PubChem CID
9543610

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 480.04
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.29
Molar Refractivity 125.82

Admin

Created at
-
Updated at
25th Apr 2022