Structure Database (LMSD)

Common Name
4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl stearate
Systematic Name
4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trien-1-yl octadecanoate
Synonyms
LM ID
LMFA07011197
Formula
C38H68O3
Exact Mass
Calculate m/z
572.516845
Sum Composition
WE 38:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Heliconius erato (#33431)
Insecta (#50557)
Head and Tail Oxidized Terpenoid Esters from Androconia of Heliconius erato Butterflies.,
J Nat Prod, 2022
Pubmed ID: 35587731

String Representations

InChiKey (Click to copy)
FBDMXLPJDSJTOA-GGBBHPIZSA-N
InChi (Click to copy)
InChI=1S/C38H68O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-38(40)41-33-24-30-36(4)28-22-26-34(2)25-21-27-35(3)29-23-31-37(5)39/h25,28-29H,6-24,26-27,30-33H2,1-5H3/b34-25+,35-29+,36-28+
SMILES (Click to copy)
CC(=O)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCCOC(CCCCCCCCCCCCCCCCC)=O

Other Databases

PubChem CID
171119070

Calculated Physicochemical Properties

Heavy Atoms 41
Rings
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 679.13
Topological Polar Surface Area 43.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 12.62
Molar Refractivity 179.88

Admin

Created at
27th May 2022
Updated at
27th May 2022