Structure Database (LMSD)
Common Name
9-oxo-13-hydroxy-11-octadecenoic acid
Systematic Name
9-oxo-13-hydroxy-11-octadecenoic acid
Synonyms
LM ID
LMFA02000248
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 9-oxo-13-hydroxy-11-octadecenoic acid
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)
CNXCBZXQDAJZLD-JLHYYAGUSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-7-11-16(19)13-10-14-17(20)12-8-5-4-6-9-15-18(21)22/h10,13,16,19H,2-9,11-12,14-15H2,1H3,(H,21,22)/b13-10+
SMILES (Click to copy)
C(CCCC(=O)C/C=C/C(O)CCCCC)CCCC(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
347.20
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.54
Molar Refractivity
89.38
Admin
Created at
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Updated at
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