Structure Database (LMSD)
Common Name
12,13-DiHOME(9)
Systematic Name
12,13-dihydroxy-9-octadecenoic acid
Synonyms
LM ID
LMFA02000164
Formula
Exact Mass
Calculate m/z
314.24571
Sum Composition
Status
Active
3D model of 12,13-DiHOME(9)
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)
CQSLTKIXAJTQGA-DHZHZOJOSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8+
SMILES (Click to copy)
C(/CC(O)C(O)CCCCC)=C\CCCCCCCC(=O)O
References
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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