LIPID MAPS

Structure Database (LMSD)

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Common Name

Graminoxin A1

Systematic Name

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

Synonyms

LM ID

LMFA01170140

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

Classification

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

String Representations

InChiKey (Click to copy)

VSFFRENMVBPPTM-FLIBITNWSA-N

InChi (Click to copy)

InChI=1S/C18H32O4/c1-2-3-10-13-16(18(21)22)14-11-8-6-4-5-7-9-12-15-17(19)20/h8,11,16H,2-7,9-10,12-15H2,1H3,(H,19,20)(H,21,22)/b11-8-

SMILES (Click to copy)

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

Other Databases

PubChem CID

171120308

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