Structure Database (LMSD)

O OH
Common Name
Dihydromalvalic acid
Systematic Name
7-(2-octylcyclopropyl)heptanoic acid
Synonyms
LM ID
LMFA01140033
Formula
C18H34O2
Exact Mass
Calculate m/z
282.25588
Sum Composition
FA 18:1
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]

String Representations

InChiKey (Click to copy)
FSTZKYGQVCLPSX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)
SMILES (Click to copy)
C(CCCCCCC1CC1CCCCCCCC)(=O)O

References

Other Databases

PubChem CID
71359694
PlantFA ID
10226

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 322.54
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.8
Molar Refractivity 84.93

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Created at
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Updated at
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