Structure Database (LMSD)

OH O HO OH
Common Name
threo-9,10-Dihydroxystearic acid
Systematic Name
(9R,10R)-9,10-dihydroxyoctadecanoic acid
Synonyms
  • Threo-9,10-dihydroxyoctadecanoic acid
  • UNII-SQL1V605V5
  • D8539_SIGMA
  • 9,10-Dihydroxystearic acid, threo-
LM ID
LMFA01050527
Formula
C18H36O4
Exact Mass
Calculate m/z
316.26136
Sum Composition
FA 18:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
VACHUYIREGFMSP-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1
SMILES (Click to copy)
O[C@H](CCCCCCCC)[C@@H](CCCCCCCC(=O)O)O

References

Other Databases

KEGG ID
C08314
PubChem CID
12235228
PlantFA ID
10295

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 352.48
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 90.99

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Created at
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Updated at
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