Structure Database (LMSD)
Common Name
11,12,13-TriHOME
Systematic Name
11,12,13-trihydroxy-9-octadecenoic acid
Synonyms
LM ID
LMFA02000165
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
3D model of 11,12,13-TriHOME
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)
WWLVUQOGFYZQHT-JLHYYAGUSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-9-12-15(19)18(23)16(20)13-10-7-5-4-6-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10+
SMILES (Click to copy)
C(/C(O)C(O)C(O)CCCCC)=C\CCCCCCCC(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
358.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.88
Molar Refractivity
92.79
Admin
Created at
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Updated at
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