Structure Database (LMSD)
Common Name
Alutacenoic acid A
Systematic Name
6-(3-oxocyclopropen-1-yl)hexanoic acid
Synonyms
3D model of Alutacenoic acid A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Penicillium alutaceum
(#70088)
Eurotiomycetes
(#147545)
Alutacenoic Acids A and B, Rare Naturally Occurring Cyclopropenone Derivatives Isolated from Fungi: Potent Non-Peptide Factor XIIIa Inhibitors,
J Am Chem Soc
J Am Chem Soc
DOI:
10.1021/ja992355s
String Representations
InChiKey (Click to copy)
PILZQFAVBOKECT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H12O3/c10-8-6-7(8)4-2-1-3-5-9(11)12/h6H,1-5H2,(H,11,12)
SMILES (Click to copy)
C(CCCCCC1=CC1=O)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
12
Rings
1
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
170.35
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
1.53
Molar Refractivity
43.81
Admin
Created at
15th Jun 2023
Updated at
15th Jun 2023