Structure database (LMSD)

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LM IDLMFA01170143
Common NameGraminoxin A2
Systematic Name2-(2Z-pentyl)-4Z-tridecene-1,13-dioic acid
Synonyms-
Exact Mass
310.2144 (neutral)    Calculate m/z:
FormulaC18H30O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
AbbrevFA 18:3;O2
PubChem CID-
InChIKeyHPTKEPUSRQJJPQ-OOHFSOINSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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-
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SMILES
C(C(C/C=C\CC)C/C=C\CCCCCCCC(=O)O)(=O)O
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StatusActive
ReferencesAllene Oxide Synthase Pathway in Cereal Roots:Detectionof Novel Oxylipin Graminoxins.
ChemistryOpen. 2018
DOI: 10.1002/open.201800045
PMID: 29744285
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
344.56Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.81Molar
Refractivity
88.89