Structure Database (LMSD)
Common Name
Heterofibrin B1
Systematic Name
17-methyl-9E-octadecen-5,7-diynoic acid
Synonyms
3D model of Heterofibrin B1
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
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)
HZVYPEZYCVDZGG-ONEGZZNKSA-N
InChi (Click to copy)
InChI=1S/C19H28O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h3-4,18H,6,8,10,12-17H2,1-2H3,(H,20,21)/b4-3+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCCC(C)C)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
339.00
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.80
Molar Refractivity
88.72
Admin
Created at
30th Oct 2020
Updated at
30th Oct 2020