Structure Database (LMSD)

OH O HO O
Common Name
Graminoxin B2
Systematic Name
2-(2Z,5Z-octadienyl)-decane-1,10-dioic acid
Synonyms
LM ID
LMFA01170142
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

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]

String Representations

InChiKey (Click to copy)
PUZXPFDDSQGSIK-ZJSQCTGTSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(18(21)22)14-11-8-6-9-12-15-17(19)20/h3-4,7,10,16H,2,5-6,8-9,11-15H2,1H3,(H,19,20)(H,21,22)/b4-3-,10-7-
SMILES (Click to copy)
C(/C=C\C/C=C\CC)C(CCCCCCCC(=O)O)C(O)=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Triticum aestivum (#4565)
Magnoliopsida (#3398)
Allene Oxide Synthase Pathway in Cereal Roots: Detection of Novel Oxylipin Graminoxins.,
ChemistryOpen, 2018
Pubmed ID: 29744285

Other Databases

PubChem CID
171120311

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 344.56
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.81
Molar Refractivity 88.89

Admin

Created at
23rd May 2020
Updated at
24th May 2020