Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA03000013
Common NameDichotellate B
Systematic NameMethyl 12R-(3-methylbutanoyloxy)-5Z,8Z,10E,14Z-eicosatetraenoate
Synonyms-
Exact Mass
418.3083 (neutral)    Calculate m/z:
FormulaC26H42O4
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassOther Eicosanoids [FA0300]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID52921875
InChIKeyOKHPUUNJBPCHEJ-WFYRLPSZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-
15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14
-11-,16-13-,20-17+/t24-/m1/s1
SMILESC(/C/C=C\CCCC(=O)OC)=C/C=C/[C@H](OC(=O)CC(C)C)C/C=C\CCCCC
StatusActive
ReferencesTwo New Eicosanoids with a Unique Isovalerianic Acid Ester
Moiety from the South China Sea Gorgonian Dichotella gemmacea
Chang-Yun Wang,Jie Zhao, Hai-Yan Liu,
Chang-Lun Shao, Qing-Ai Liu, Yang Liu,
Yu-Cheng Gu
Lipids (2011) 46:81-85
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds19
 van der Waals
Molecular Volume
477.68Topological Polar
Surface Area
52.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP7.16Molar
Refractivity
125.65