Structure Database (LMSD)
Common Name
Alutacenoic acid B
Systematic Name
8-(3-oxocyclopropen-1-yl)octanoic acid
Synonyms
3D model of Alutacenoic acid B
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)
GZQURNFPUYOHDR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H16O3/c12-10-8-9(10)6-4-2-1-3-5-7-11(13)14/h8H,1-7H2,(H,13,14)
SMILES (Click to copy)
C(CCCCCC1=CC1=O)CC(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
1
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
204.95
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
2.31
Molar Refractivity
53.04
Admin
Created at
15th Jun 2023
Updated at
15th Jun 2023