Structure Database (LMSD)
Common Name
Heterofibrin B3
Systematic Name
2R-(2R-(17-methyl-9E-octadecen-5,7-diynoyloxy)propanoyloxy)propanoic acid
Synonyms
LM ID
LMFA07090167
Formula
Exact Mass
Calculate m/z
432.25119
Sum Composition
Status
Active
3D model of Heterofibrin B3
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)
UMQXRBQJUMJBKP-QDWIBDRMSA-N
InChi (Click to copy)
InChI=1S/C25H36O6/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-23(26)30-22(4)25(29)31-21(3)24(27)28/h5-6,20-22H,8,10,12,14-19H2,1-4H3,(H,27,28)/b6-5+/t21-,22-/m1/s1
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCCCCC(C)C)(=O)O[C@@H](C(O[C@@H](C(=O)O)C)=O)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
0
Aromatic Rings
0
Rotatable Bonds
16
Van der Waals Molecular Volume
472.68
Topological Polar Surface Area
89.90
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
5.24
Molar Refractivity
120.85
Admin
Created at
2nd Nov 2020
Updated at
2nd Nov 2020