Structure Database (LMSD)

OH HO O OH
Common Name
Dihydroxychaulmoogric acid
Systematic Name
Dihydroxy-2-cyclopentene-1-tridecanoic acid
Synonyms
LM ID
LMFA01140029
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
AVUCHZPQKYTWLG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c19-16-14-13-15(18(16)22)11-9-7-5-3-1-2-4-6-8-10-12-17(20)21/h15,19,22H,1-14H2,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCCCCCC1CCC(O)=C1O)(=O)O

References

Other Databases

CHEBI ID
186972
PubChem CID
131839789
PlantFA ID
10222

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 337.48
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.49
Molar Refractivity 88.05

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Created at
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Updated at
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