Structure Database (LMSD)

Common Name
Adiantic acid
Systematic Name
7E-(2S-octylcyclopropylidene)heptanoic acid
Synonyms
LM ID
LMFA01140098
Formula
C18H32O2
Exact Mass
Calculate m/z
280.24023
Sum Composition
FA 18:2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Adiantum flabellulatum (#872337)
Polypodiopsida (#241806)
Adiantic acid, a new unsaturated fatty acid with a cyclopropane moiety from Adiantum flabellulatum L.,
Nat Prod Res, 2020
Pubmed ID: 33016135

String Representations

InChiKey (Click to copy)
YFYDVMOBIGLYSP-YKBBIGDRSA-N
InChi (Click to copy)
InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h13,16H,2-12,14-15H2,1H3,(H,19,20)/b17-13+/t16-/m0/s1
SMILES (Click to copy)
C(CCCCC/C=C1\C[C@@H]\1CCCCCCCC)(=O)O

Other Databases

PubChem CID
171119182

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 319.90
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.72
Molar Refractivity 84.90

Admin

Created at
5th Oct 2020
Updated at
5th Oct 2020