Structure Database (LMSD)

Common Name
ascr#4
Systematic Name
5R-(3-O-β-D-glucosyl-3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2-henanone
Synonyms
  • (-)-5R-(3'-O-[beta-D-glucosyl]-3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2-hexanone
LM ID
LMFA13040155
Status
Active
Exact Mass
Calculate m/z
408.19955
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HFJWZOCWIUZTNY-WLJKUCSMSA-N
InChi (Click to copy)
InChI=1S/C18H32O10/c1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18/h9-19,21-24H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1
SMILES (Click to copy)
O([C@@H](CCC(=O)C)C)[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C[C@@H](O)[C@H](C)O1

References

Reference
A Blend of Small Molecules Regulates Both Mating and Development in Caenorhabditis Elegans
Nature 2008
DOI: 10.1038/nature07168
PMID: 18650807

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
A Blend of Small Molecules Regulates Both Mating and Development in Caenorhabditis Elegans,
Nature, 2008
Pubmed ID: 18650807
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
A Blend of Small Molecules Regulates Both Mating and Development in Caenorhabditis Elegans,
Nature, 2008
Pubmed ID: 18650807

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 380.50
Topological Polar Surface Area 159.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 1.59
Molar Refractivity 99.67

Admin

Created at
25th Jun 2020
Updated at
25th Jun 2020