Structure Database (LMSD)

Common Name
9,10,13-TriHODE
Systematic Name
9S,10S,13S-trihydroxy-11E,15Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000483
Formula
C18H32O5
Exact Mass
Calculate m/z
328.224976
Sum Composition
FA 18:2;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Oxylipin Standard

String Representations

InChiKey (Click to copy)
ADHVWICOFLYDST-SZTSADAQSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
9973796

Calculated Physicochemical Properties

Heavy Atoms 23
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 355.99
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.66
Molar Refractivity 92.70

Admin

Created at
9th Jan 2025
Updated at
9th Jan 2025