Structure Database (LMSD)
Common Name
9,12,13,TriHODE
Systematic Name
9,12,13-trihydroxy-10,15-octadecadienoic acid
Synonyms
- 10,15-Octadecadienoic acid, 9,12,13-trihydroxy-
LM ID
LMFA02000220
Formula
Exact Mass
Calculate m/z
328.224975
Sum Composition
Status
Active
3D model of 9,12,13,TriHODE
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
MKYUCBXUUSZMQB-NMABCHCUSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3+,14-13+
SMILES (Click to copy)
C(CCCCCCCC(O)/C=C/C(O)C(O)C/C=C/CC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
355.99
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.66
Molar Refractivity
92.70
Admin
Created at
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Updated at
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