Structure Database (LMSD)

OH OH OH O OH
Common Name
12,13,15-trihydroxy-9E-octadecenoic acid
Systematic Name
Synonyms
  • 18:1(9E)(12,13,15OH)
LM ID
LMFA01050555
Formula
C18H34O5
Exact Mass
Calculate m/z
330.240625
Sum Composition
FA 18:1;O3
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]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
ZGSOWLLPRXIOOF-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-2-11-15(19)14-17(21)16(20)12-9-7-5-3-4-6-8-10-13-18(22)23/h7,9,15-17,19-21H,2-6,8,10-14H2,1H3,(H,22,23)/b9-7+
SMILES (Click to copy)
C(CCCCCCC/C=C/CC(O)C(O)CC(O)CCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Panax quinquefolius (#44588)
Magnoliopsida (#3398)
Two new compounds from transgenic Panax quinquefolium.,
Fitoterapia, 2010
Pubmed ID: 19836436

Other Databases

CHEBI ID
187093
PubChem CID
134812112

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 358.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.88
Molar Refractivity 92.79

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Created at
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Updated at
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