LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Graminoxin A2

Systematic Name

2-(2Z-pentyl)-4Z-tridecene-1,13-dioic acid

Synonyms

LM ID

LMFA01170143

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

String Representations

InChiKey (Click to copy)

HPTKEPUSRQJJPQ-OOHFSOINSA-N

InChi (Click to copy)

InChI=1S/C18H30O4/c1-2-3-10-13-16(18(21)22)14-11-8-6-4-5-7-9-12-15-17(19)20/h3,8,10-11,16H,2,4-7,9,12-15H2,1H3,(H,19,20)(H,21,22)/b10-3-,11-8-

SMILES (Click to copy)

C(C(C/C=C\CC)C/C=C\CCCCCCCC(=O)O)(=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

DOI: 10.1002/open.201800045

Other Databases

PubChem CID

171120309

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