Structure Database (LMSD)
Common Name
oscr#38
Systematic Name
21-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-heneicosanoic acid
Synonyms
- 21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acid
3D model of oscr#38
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)
QTWKPFXARCNFRK-AMBDWCSGSA-N
InChi (Click to copy)
InChI=1S/C27H52O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h23-25,27-29H,2-22H2,1H3,(H,30,31)/t23-,24+,25+,27+/m0/s1
SMILES (Click to copy)
O(CCCCCCCCCCCCCCCCCCCCC(=O)O)[C@H]1[C@H](O)C[C@@H](O)[C@H](C)O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
1
Aromatic Rings
0
Rotatable Bonds
22
Van der Waals Molecular Volume
513.40
Topological Polar Surface Area
98.29
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
7.79
Molar Refractivity
134.81
Admin
Created at
12th Jun 2020
Updated at
12th Jun 2020