Structure Database (LMSD)

Systematic Name
6,9R,10R-trihydroxy-7E12Z,15Z-octadecatrienoic acid
Synonyms
LM ID
LMFA02000362
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dracontium (#174208)
Magnoliopsida (#3398)
Oxylipins from Dracontium loretense.,
J Nat Prod, 2009
Pubmed ID: 19341262

String Representations

InChiKey (Click to copy)
ZSLSLXBXXIUXJO-MKIHOLHZSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h3-4,6-7,13-17,19-21H,2,5,8-12H2,1H3,(H,22,23)/b4-3-,7-6-,14-13+/t15?,16-,17-/m1/s1
SMILES (Click to copy)
C(CCCCC(O)/C=C/[C@@H](O)[C@H](O)C/C=C\C/C=C\CC)(=O)O

Other Databases

PubChem CID
171119103

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 353.35
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.43
Molar Refractivity 92.61

Admin

Created at
25th May 2020
Updated at
25th May 2020