Structure Database (LMSD)

Common Name
34-methyl-21Z,27Z-pentatriacontadien-35-olide
Systematic Name
34-methyl-21Z,27Z-pentatriacontadien-35-olide
Synonyms
LM ID
LMFA07040077
Formula
C36H66O2
Exact Mass
Calculate m/z
530.50628
Sum Composition
FA 36:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Equus caballus (#9796)
Mammalia (#40674)
Structures of the dienoic lactones of horse sebum.,
Comp Biochem Physiol B, 1984
Pubmed ID: 6478788

String Representations

InChiKey (Click to copy)
KDKRSVNUFAARAM-ZLHDWLEYSA-N
InChi (Click to copy)
InChI=1S/C36H66O2/c1-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(37)38-34-35/h8,10,20,22,35H,2-7,9,11-19,21,23-34H2,1H3/b10-8-,22-20-
SMILES (Click to copy)
C1(=O)OCC(C)CCCCCC=CCCCCC=CCCCCCCCCCCCCCCCCCCC1

Other Databases

PubChem CID
171118991

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 628.66
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.50
Molar Refractivity 168.17

Admin

Created at
29th Apr 2020
Updated at
29th Apr 2020