Structure Database (LMSD)
Common Name
9,10-DiHOME(12)
Systematic Name
9,10-dihydroxy-12-octadecenoic acid
Synonyms
LM ID
LMFA02000161
Formula
Exact Mass
Calculate m/z
314.24571
Sum Composition
Status
Active
3D model of 9,10-DiHOME(12)
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)
XEBKSQSGNGRGDW-JXMROGBWSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+
SMILES (Click to copy)
C(O)(C/C=C/CCCCC)C(O)CCCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
349.84
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
4.62
Molar Refractivity
90.89
Admin
Created at
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Updated at
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