Structure Database (LMSD)

Common Name
Dendryphiellic acid B
Systematic Name
8-hydroxy-6S-methyl-2E,4E-octadienoic acid
Synonyms
  • (2E,4E,6S)-8-hydroxy-6-methyl-octa-2,4-dienoic acid
LM ID
LMFA01020399
Formula
C9H14O3
Exact Mass
Calculate m/z
170.094295
Sum Composition
FA 9:2;O
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
KFHQGKGXRZPBOB-YFIBRCQFSA-N
InChi (Click to copy)
InChI=1S/C9H14O3/c1-8(6-7-10)4-2-3-5-9(11)12/h2-5,8,10H,6-7H2,1H3,(H,11,12)/b4-2+,5-3+/t8-/m1/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](C)CCO)(=O)O

Other Databases

CHEBI ID
184454
PubChem CID
96009607

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 182.71
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 1.49
Molar Refractivity 47.27

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Created at
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Updated at
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