Structure Database (LMSD)
Common Name
ascr#11
Systematic Name
3R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-butanoic acid
Synonyms
- 3R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-butanoic acid
3D model of ascr#11
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)
VQZVOFZWXBQLCG-MGPZHUSASA-N
InChi (Click to copy)
InChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7-,8-,10-/m1/s1
SMILES (Click to copy)
O([C@@H](CC(=O)O)C)[C@H]1[C@H](O)C[C@@H](O)[C@H](C)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
16
Rings
1
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
219.30
Topological Polar Surface Area
98.29
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
1.15
Molar Refractivity
56.33
Admin
Created at
12th Jun 2020
Updated at
12th Jun 2020