Structure Database (LMSD)

Common Name
12R-HpETE
Systematic Name
12R-hydroperoxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060070
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
ZIOZYRSDNLNNNJ-ZYBDYUKJSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
SMILES (Click to copy)
C(/C/C=C\CCCC(=O)O)=C/C=C/[C@H](OO)C/C=C\CCCCC

Other Databases

KEGG ID
C14812
HMDB ID
HMDB0004692
CHEBI ID
34145
PubChem CID
9548885
SwissLipids ID
SLM:000000959
GuidePharm ID
5101

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 376.52
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.14
Molar Refractivity 99.30

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Created at
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Updated at
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