Structure Database (LMSD)

Common Name
12Z-heneicosenoic acid
Systematic Name
12Z-heneicosenoic acid
Synonyms
  • C21:1n-9
LM ID
LMFA01030398
Formula
C21H40O2
Exact Mass
Calculate m/z
324.30283
Sum Composition
FA 21:1
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)
VXCUECWODRDENC-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h9-10H,2-8,11-20H2,1H3,(H,22,23)/b10-9-
SMILES (Click to copy)
C(CCCCCCCCCC/C=C\CCCCCCCC)(=O)O

Other Databases

LIPIDAT ID
7631
CHEBI ID
187962
PubChem CID
5312547

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 384.16
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.28
Molar Refractivity 100.94

Admin

Created at
-
Updated at
25th Apr 2022