Mrv0541 06131412502D          

 16 16  0  0  0  0            999 V2000
    8.3588  -21.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444  -21.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6444  -22.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9299  -21.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299  -22.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154  -21.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2154  -22.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3588  -22.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010  -21.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010  -22.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3588  -20.4922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0733  -20.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444  -20.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878  -20.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5023  -20.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878  -21.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  1  0  0  0
  3  8  1  6  0  0  0
  6  9  1  6  0  0  0
  7 10  1  1  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <ID>
CHEBI:78743

> <NAME>
ascr#11

> <DEFINITION>
An (ω−1)-hydroxy fatty acid ascaroside consisting of  ascarylopyranose linked glycosidically to the alcoholic hydroxy group of (3R)-3-hydroxybutanoic acid.

> <STAR>
3

> <SYNONYM>
3R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-butanoic acid; (3R)-3-{[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}butanoic acid; (3R)-3-(3,6-dideoxy-beta-L-arabino-hexopyranosyloxy)butyric acid

> <IUPAC_NAME>
(3R)-3-(3,6-dideoxy-beta-L-arabino-hexopyranosyloxy)butanoic acid

> <FORMULA>
C10H18O6

> <MASS>
234.24630

> <MONOISOTOPIC_MASS>
234.11034

> <CHARGE>
0

> <SMILES>
C[C@H](CC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O

> <INCHI>
InChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+,7-,8-,10-/m1/s1

> <INCHIKEY>
VQZVOFZWXBQLCG-MGPZHUSASA-N

> <CAS_REGISTRY_NUMBER>
1355681-41-2

> <REAXYS_REGISTRY_NUMBER>
22233380

> <SMID_ACCESSION>
ascr%2311%0D

> <PUBMED_CITATION>
22239548

$$$$