Structure Database (LMSD)
Common Name
Heterofibrin A3
Systematic Name
2R-(2R-(9E-octadecen-5,7-diynoyloxy)propanoyloxy)propanoic acid
Synonyms
LM ID
LMFA07090166
Formula
Exact Mass
Calculate m/z
418.23554
Sum Composition
Status
Curated
3D model of Heterofibrin A3
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
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)
GHIXQBCGXRQMDR-LKWCPCFXSA-N
InChi (Click to copy)
InChI=1S/C24H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,17-19H2,1-3H3,(H,26,27)/b12-11+/t20-,21-/m1/s1
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCCCC)(=O)O[C@@H](C(O[C@@H](C(=O)O)C)=O)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
455.38
Topological Polar Surface Area
89.90
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
4.99
Molar Refractivity
116.30
Admin
Created at
2nd Nov 2020
Updated at
2nd Nov 2020