Structure Database (LMSD)
Common Name
oscr#22
Systematic Name
13-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-tridecanoic acid
Synonyms
- 13-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid
3D model of oscr#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)
BMAOWSPJJLOKGM-DODZYUBVSA-N
InChi (Click to copy)
InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/t15-,16+,17+,19+/m0/s1
SMILES (Click to copy)
O[C@@H]1C[C@@H](O)[C@H](C)O[C@H]1OCCCCCCCCCCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
375.00
Topological Polar Surface Area
98.29
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
4.67
Molar Refractivity
97.88
Admin
Created at
13th Jun 2020
Updated at
13th Jun 2020