Structure Database (LMSD)

Common Name
ascr#6.1
Systematic Name
5R-(3,6-dideoxy-α-L-arabino-hexopyranosyloxy)-2R-hexanol
Synonyms
  • (-)-5R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-2R-hexanol
LM ID
LMFA13040152
Formula
C12H24O5
Exact Mass
Calculate m/z
248.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Ascarosides [FA1304]

References

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

String Representations

InChiKey (Click to copy)
IIHKPFPJXRXZQS-KCUSNBPKSA-N
InChi (Click to copy)
InChI=1S/C12H24O5/c1-7(13)4-5-8(2)16-12-11(15)6-10(14)9(3)17-12/h7-15H,4-6H2,1-3H3/t7-,8-,9+,10-,11-,12-/m1/s1
SMILES (Click to copy)
O([C@@H](CC[C@H](O)C)C)[C@H]1[C@H](O)C[C@@H](O)[C@H](C)O1

Other Databases

PubChem CID
129365160
SMID ID
ascr#6.1

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 247.75
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.13
Molar Refractivity 65.50

Admin

Created at
25th Jun 2020
Updated at
28th Oct 2021