Structure Database (LMSD)
Common Name
Equisetolic acid
Systematic Name
Triacontanedioic acid
Synonyms
LM ID
LMFA01170042
Formula
Exact Mass
Calculate m/z
482.43351
Sum Composition
Status
Active
3D model of Equisetolic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Equisetum arvense
(#3258)
Polypodiopsida
(#241806)
Long-chain alpha-omega-dicarboxylic acids from spores of Equisetum spp.,
J. Chem. Soc. D,, 1969
J. Chem. Soc. D,, 1969
DOI:
10.1039/C29690000456
String Representations
InChiKey (Click to copy)
JADFUOUIMWDTFX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H58O4/c31-29(32)27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(33)34/h1-28H2,(H,31,32)(H,33,34)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
0
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
557.44
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
10.08
Molar Refractivity
144.55
Admin
Created at
-
Updated at
14th Feb 2021