Structure Database (LMSD)
Common Name
glas#3
Systematic Name
1-O-(8R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-nonenoyl)-β-D-glucopyranose
Synonyms
- beta-D-glucos-1''-yl-8R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-nonenoate
3D model of glas#3
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)
USHOVWZTBFBUPQ-AHQKKNCYSA-N
InChi (Click to copy)
InChI=1S/C21H36O11/c1-11(29-20-14(24)9-13(23)12(2)30-20)7-5-3-4-6-8-16(25)32-21-19(28)18(27)17(26)15(10-22)31-21/h6,8,11-15,17-24,26-28H,3-5,7,9-10H2,1-2H3/b8-6+/t11-,12+,13-,14-,15-,17-,18+,19-,20-,21+/m1/s1
SMILES (Click to copy)
O([C@@H](CCCC/C=C/C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C)[C@H]1[C@H](O)C[C@@H](O)[C@H](C)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
2
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
438.55
Topological Polar Surface Area
179.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
11
logP
1.86
Molar Refractivity
114.59
Admin
Created at
13th Jun 2020
Updated at
13th Jun 2020