Structure Database (LMSD)

Common Name
6-Hydroxyoctadeca-7,9-diynoic acid
Systematic Name
6-Hydroxyoctadeca-7,9-diynoic acid
Synonyms
  • 6-Hydroxyoctadec-7,9-diynoic acid
  • 6-OH-18:2-delta-7a,9a
LM ID
LMFA01031024
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paramacrolobium coeruleum (#162869)
Magnoliopsida (#3398)
Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase,
J. Nat. Prod., 1989

String Representations

InChiKey (Click to copy)
APWVQFPFWVNZPF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h17,19H,2-8,12-13,15-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCC(O)C#CC#CCCCCCCCC)(=O)O

Other Databases

PubChem CID
14309408
PlantFA ID
10498

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.04
Molar Refractivity 86.17

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Updated at
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