Structure Database (LMSD)
Common Name
9,12,13-TriHOME(10)
Systematic Name
9,12,13-trihydroxy-10-octadecenoic acid
Synonyms
LM ID
LMFA02000169
Formula
Exact Mass
Calculate m/z
330.240625
Sum Composition
Status
Active
3D model of 9,12,13-TriHOME(10)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
MDIUMSLCYIJBQC-BUHFOSPRSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
SMILES (Click to copy)
C(=C/C(O)C(O)CCCCC)\C(O)CCCCCCCC(=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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