Structure Database (LMSD)
Common Name
5,8,12-Trihydroxy-9-octadecenoic acid
Systematic Name
5,8,12-Trihydroxy-9-octadecenoic acid
Synonyms
LM ID
LMFA01050543
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
3D model of 5,8,12-Trihydroxy-9-octadecenoic acid
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)
LGADJSRSYLFTSG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)
SMILES (Click to copy)
C(CCCC(O)CCC(O)C=CCC(O)CCCCCC)(=O)O
Other Databases
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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