Structure Database (LMSD)
Common Name
Heterofibrin A1
Systematic Name
9E-octadecen-5,7-diynoic acid
Synonyms
3D model of Heterofibrin A1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Spongia
(#2619710)
Demospongiae
(#6042)
Heterofibrins: inhibitors of lipid droplet formation from a deep-water southern Australian marine sponge, Spongia (Heterofibria) sp.,
Org Biomol Chem, 2010
Org Biomol Chem, 2010
Pubmed ID:
20626092
String Representations
InChiKey (Click to copy)
HNHFXIBUWYZZML-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,15-17H2,1H3,(H,19,20)/b10-9+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
321.70
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.55
Molar Refractivity
84.17
Admin
Created at
29th Oct 2020
Updated at
25th Apr 2022