Structure Database (LMSD)
Common Name
bhos#20
Systematic Name
3R-hydroxy-12-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-dodecanoic acid
Synonyms
- 3R-hydroxy-12-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-dodecanoic acid
3D model of bhos#20
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)
SOTOQKINJMPSIE-CWIFOLKKSA-N
InChi (Click to copy)
InChI=1S/C18H34O7/c1-13-15(20)12-16(21)18(25-13)24-10-8-6-4-2-3-5-7-9-14(19)11-17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)/t13-,14+,15+,16+,18+/m0/s1
SMILES (Click to copy)
O[C@@H]1C[C@@H](O)[C@H](C)O[C@H]1OCCCCCCCCC[C@@H](O)CC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
366.49
Topological Polar Surface Area
118.52
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
3.53
Molar Refractivity
95.16
Admin
Created at
13th Jun 2020
Updated at
13th Jun 2020