Structure Database (LMSD)

Common Name
12S-HpEPE
Systematic Name
12S-hydroperoxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070012
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
HDMYXONNVAOHFR-UOLHMMFFSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
C(/C/C=C\CCCC(=O)O)=C/C=C/[C@@H](OO)C/C=C\C/C=C\CC

Other Databases

CHEBI ID
90996
LIPIDBANK ID
DFA8149
PubChem CID
5283195
SwissLipids ID
SLM:000501095

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 373.88
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.92
Molar Refractivity 99.21

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Created at
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Updated at
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