Structure Database (LMSD)

Common Name
Equisetolic acid
Systematic Name
Triacontanedioic acid
Synonyms
LM ID
LMFA01170042
Formula
C30H58O4
Exact Mass
Calculate m/z
482.43351
Sum Composition
FA 30:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]

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

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

Other Databases

LIPIDAT ID
6528
CHEBI ID
165389
PubChem CID
5322010
PlantFA ID
10250

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