Structure Database (LMSD)

Common Name
Dendryphiellic acid A
Systematic Name
6S-methyl-2E,4E-octadienoic acid
Synonyms
  • (2E,4E,-6S)-6-methyl-octa-2,4-di-enoic acid 18:2
LM ID
LMFA01020398
Formula
C9H14O2
Exact Mass
Calculate m/z
154.09938
Sum Composition
FA 9:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
DNUJBTBPCOIYRL-QALPAXIDSA-N
InChi (Click to copy)
InChI=1S/C9H14O2/c1-3-8(2)6-4-5-7-9(10)11/h4-8H,3H2,1-2H3,(H,10,11)/b6-4+,7-5+/t8-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](C)CC)(=O)O

Other Databases

CHEBI ID
168321
PubChem CID
10888128

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 173.92
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.23
Molar Refractivity 45.37

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Updated at
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