Structure Database (LMSD)

Common Name
10(E),12(Z),14(E)-9,16-DiHOTrE
Systematic Name
9,16-dihydroxy-octadeca-10E,12Z,14E-trienoic acid
Synonyms
LM ID
LMFA02000429
Formula
C18H30O4
Exact Mass
Calculate m/z
310.21441
Sum Composition
FA 18:3;O2
Status
Active
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]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
MFZRTUAMBHHFIO-KSRQSNCLSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16-17,19-20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6-,12-8+,14-10+
SMILES (Click to copy)
C(CCCCCCCC(O)/C=C/C=C\C=C\C(O)CC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 344.56
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.17
Molar Refractivity 90.70

Admin

Created at
26th Nov 2024
Updated at
27th Nov 2024