Structure Database (LMSD)
Common Name
bhos#22
Systematic Name
3R-hydroxy-13-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-tridecanoic acid
Synonyms
- 3R-hydroxy-13-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid
3D model of bhos#22
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
Caenorhabditis elegans
(#6239)
Chromadorea
(#119089)
Comparative Metabolomics Reveals Biogenesis of Ascarosides, a Modular Library of Small-Molecule Signals in C. elegans,
J Am Chem Soc, 2012
J Am Chem Soc, 2012
Pubmed ID:
22239548
DOI:
10.1021/ja210202y
String Representations
InChiKey (Click to copy)
XUIRIUDIZICRKQ-SEFVSHJNSA-N
InChi (Click to copy)
InChI=1S/C19H36O7/c1-14-16(21)13-17(22)19(26-14)25-11-9-7-5-3-2-4-6-8-10-15(20)12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15+,16+,17+,19+/m0/s1
SMILES (Click to copy)
O[C@@H]1C[C@@H](O)[C@H](C)O[C@H]1OCCCCCCCCCC[C@@H](O)CC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
1
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
383.79
Topological Polar Surface Area
118.52
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
3.92
Molar Refractivity
99.78
Admin
Created at
13th Jun 2020
Updated at
13th Jun 2020