Structure Database (LMSD)

OH H O
Common Name
Chaulmoogric acid
Systematic Name
13R-(2-cyclopentenyl)-tridecanoic acid
Synonyms
  • 2-cyclopentene-1-tridecanoic acid
  • 13-(2-cyclopenten-1-yl)tridecanoic acid
  • 13-(cyclopent-2-enyl)-n-tridecanoic acid
LM ID
LMFA01140017
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
FA 18:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
XMVQWNRDPAAMJB-KRWDZBQOSA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1
SMILES (Click to copy)
C(CCC[C@]1([H])CCC=C1)CCCCCCCCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Hydnocarpus (#85204)
Magnoliopsida (#3398)
The component fatty acids of chaulmoogra oil.,
J Sci Food Agric, 1973
Pubmed ID: 4737104

Other Databases

CHEBI ID
61389
PubChem CID
12302887

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 319.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.72
Molar Refractivity 84.90

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Created at
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Updated at
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