Structure Database (LMSD)

O O OH O O OH
Common Name
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
Systematic Name
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid
Synonyms
LM ID
LMFA01040028
Formula
C19H30O6
Exact Mass
Calculate m/z
354.20424
Sum Composition
FA 19:4;O4
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]
Hydroperoxy fatty acids [FA0104]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
RMDWPORTSLRMPB-SDHWVOLWSA-N
InChi (Click to copy)
InChI=1S/C19H30O6/c1-2-3-4-5-6-7-10-15-16(18-13-17(15)24-25-18)12-14(23-22)9-8-11-19(20)21/h6-7,12,14-15,17-18,22H,2-5,8-11,13H2,1H3,(H,20,21)/b7-6+,16-12-
SMILES (Click to copy)
C1(/C(C/C=C/CCCCC)C2OOC/1C2)=C\C(OO)CCCC(=O)O

References

Other Databases

CHEBI ID
185277
LIPIDBANK ID
DFA8090
PubChem CID
5282868

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 357.36
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.30
Molar Refractivity 94.22

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Created at
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Updated at
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