Structure Database (LMSD)

OH O OH O
Common Name
Graminoxin B1
Systematic Name
2-(2Z-octenyl)-decane-1,10-dioic acid
Synonyms
LM ID
LMFA01170141
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;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)
QWYXAGPNIVDAAW-YFHOEESVSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(18(21)22)14-11-8-6-9-12-15-17(19)20/h7,10,16H,2-6,8-9,11-15H2,1H3,(H,19,20)(H,21,22)/b10-7-
SMILES (Click to copy)
C(/C=C\CCCCC)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
171120310

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 347.20
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.03
Molar Refractivity 88.98

Admin

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