Structure Database (LMSD)

OH O OH
Common Name
11-Cycloheptyl,2-hydroxytridecanoic acid
Systematic Name
11-Cycloheptyl,2-hydroxytridecanoic acid
Synonyms
  • omega-cycloheptyl,alpha-hydroxytridecanoic acid
LM ID
LMFA01140094
Formula
C20H38O3
Exact Mass
Calculate m/z
326.282095
Sum Composition
FA 20:1;O
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]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
QMSDXTYLUVLIRZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H38O3/c21-19(20(22)23)17-13-7-5-3-1-2-4-6-10-14-18-15-11-8-9-12-16-18/h18-19,21H,1-17H2,(H,22,23)
SMILES (Click to copy)
C1CCCCCC1CCCCCCCCCCCC(O)C(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Alicyclobacillus cycloheptanicus (#1457)
Bacilli (#91061)
Three new omega-cycloheptyl fatty acids from Alicyclobacillus cycloheptanicus and their biosynthetic interrelationships.,
J Nat Prod, 1995
Pubmed ID: 7623036

Other Databases

PubChem CID
101921415

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 365.93
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.98
Molar Refractivity 96.13

Admin

Created at
23rd Apr 2020
Updated at
23rd Apr 2020