Structure Database (LMSD)

Systematic Name
Triacontyl p-coumarate
Synonyms
LM ID
LMFA07011645
Formula
C39H68O3
Exact Mass
Calculate m/z
584.516846
Sum Composition
WE 39:5;O
Status
Curated
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
Erythrina (#3841)
Magnoliopsida (#3398)
A new prenylated isoflavone and long chain esters from two Erythrina species.,
J Nat Prod, 1990
Pubmed ID: 2089116

String Representations

InChiKey (Click to copy)
DUIIKPOJUKGTSI-LVYIWIAJSA-N
InChi (Click to copy)
InChI=1S/C39H68O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-42-39(41)35-32-37-30-33-38(40)34-31-37/h30-35,40H,2-29,36H2,1H3/b35-32+
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)/C=C/C1=CC=C(O)C=C1

Other Databases

PubChem CID
14213589

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings 1
Rotatable Bonds 32
Van der Waals Molecular Volume 673.17
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 13.18
Molar Refractivity 183.54

Admin

Created at
24th Jul 2025
Updated at
24th Jul 2025