Structure Database (LMSD)

Common Name
9,10,11-trihydroxy-12Z-octadecenoic acid
Systematic Name
(9S,10S,11R)-trihydroxy-12Z-octadecenoic aci
Synonyms
  • 9,10,11-THOD
LM ID
LMFA05000713
Formula
C19H36O5
Exact Mass
Calculate m/z
344.256275
Sum Composition
FOH 19:2;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum tuberosum (#4113)
Magnoliopsida (#3398)
Isolation, identification and quantification of unsaturated fatty acids, amides, phenolic compounds and glycoalkaloids from potato peel.,
Food Chem, 2012
Pubmed ID: 22980823

String Representations

InChiKey (Click to copy)
LPFKOMDPLVHSPN-HQCKIKERSA-N
InChi (Click to copy)
InChI=1S/C19H36O5/c1-2-3-4-5-7-10-13-16(20)19(24)17(21)14-11-8-6-9-12-15-18(22)23/h10,13,16-17,19-21,24H,2-9,11-12,14-15H2,1H3,(H,22,23)/b13-10-/t16-,17+,19-/m1/s1
SMILES (Click to copy)
C(CCCCCC[C@H](O)[C@H](O)[C@H](O)/C=C\CCCCCC)C(=O)O

Other Databases

CHEBI ID
187438
PubChem CID
134812239

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 375.93
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.27
Molar Refractivity 97.41

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Updated at
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