Structure Database (LMSD)

Common Name
11S-HEDE
Systematic Name
11S-hydroxy-12E,14Z-eicosadienoic acid
Synonyms
LM ID
LMFA03000009
Formula
C20H36O3
Exact Mass
Calculate m/z
324.266445
Sum Composition
FA 20:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Other Eicosanoids [FA0300]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
HDMIRVFIVOGVIC-HVLYWLSYSA-N
InChi (Click to copy)
InChI=1S/C20H36O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h7,10,13,16,19,21H,2-6,8-9,11-12,14-15,17-18H2,1H3,(H,22,23)/b10-7-,16-13+/t19-/m1/s1
SMILES (Click to copy)
C(C[C@H](O)/C=C/C=C\CCCCC)CCCCCCCC(=O)O

Other Databases

CHEBI ID
165295
PubChem CID
5282704
Cayman ID
37510

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 373.01
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.92
Molar Refractivity 98.13

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Created at
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Updated at
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