LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

2-(2Z-octentyl)-4Z-decene-1,10-dioic acid

Synonyms

LM ID

LMFA01170144

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

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Triticum aestivum (#4565)

Magnoliopsida (#3398)

Novel allene oxide synthase products formed via Favorskii-type rearrangement: mechanistic implications for 12-oxo-10,15-phytodienoic acid biosynthesis.,
Chembiochem, 2011

Pubmed ID: 21928439

String Representations

InChiKey (Click to copy)

SQLYHWIGHMRFBM-DEFDFUCDSA-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/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H,19,20)(H,21,22)/b10-7-,11-8-

SMILES (Click to copy)

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

Other Databases

PubChem CID

171118830

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

24th May 2020

Updated at