Structure Database (LMSD)

Common Name
ascr#7
Systematic Name
6R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2E-heptenoic acid
Synonyms
  • 6R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2E-heptenoic acid
LM ID
LMFA13040006
Status
Active
Exact Mass
Calculate m/z
274.14164
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)
GGHOMCWJOMBZEK-LHYQPRBASA-N
InChi (Click to copy)
InChI=1S/C13H22O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-11,13-15H,3,5,7H2,1-2H3,(H,16,17)/b6-4+/t8-,9+,10-,11-,13-/m1/s1
SMILES (Click to copy)
O([C@@H](CC/C=C/C(=O)O)C)[C@H]1[C@H](O)C[C@@H](O)[C@H](C)O1

References

Reference
A Shortcut to Identifying Small Molecule Signals That Regulate Behavior and Development in Caenorhabditis Elegans
Proc Natl Acad Sci U S A. 2009
DOI: 10.1073/pnas.0811918106
PMID: 19346493

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Caenorhabditis elegans (#6239)
Chromadorea (#119089)
A Shortcut to Identifying Small Molecule Signals That Regulate Behavior and Development in Caenorhabditis Elegans,
Proc Natl Acad Sci U S A, 2009
Pubmed ID: 19346493

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 268.56
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.10
Molar Refractivity 70.08

Admin

Created at
12th Jun 2020
Updated at
12th Jun 2020