Structure Database (LMSD)
Common Name
13S-HpOTrE
Systematic Name
13S-hydroperoxy-9Z,11E,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000052
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active
3D model of 13S-HpOTrE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
UYQGVDXDXBAABN-FQSPHKRJSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\[C@@H](OO)C/C=C\CC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
344.56
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.59
Molar Refractivity
90.16
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Created at
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Updated at
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