Mrv0541 07171407582D          

 26 26  0  0  0  0            999 V2000
   -0.2129   -4.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2129   -5.0603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9274   -3.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -4.2354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6418   -5.0603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3564   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587   -5.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -5.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -3.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2116   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -2.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318   -1.3528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6446   -1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -1.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787   -1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -0.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  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
  6  5  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  1  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 14 10  1  1  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  1  0  0  0
M  END
> <ID>
CHEBI:79231

> <NAME>
bhas#22

> <DEFINITION>
An (ω−1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is β to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans.

> <STAR>
3

> <SYNONYM>
3R-hydroxy-12R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-tridecanoic acid

> <IUPAC_NAME>
(3R,12R)-12-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxytridecanoic acid

> <FORMULA>
C19H36O7

> <MASS>
376.48490

> <MONOISOTOPIC_MASS>
376.24610

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C19H36O7/c1-13(25-19-17(22)12-16(21)14(2)26-19)9-7-5-3-4-6-8-10-15(20)11-18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,19-/m1/s1

> <INCHIKEY>
ARJGFPSUJRWUSF-CQQDWVGSSA-N

> <CAS_REGISTRY_NUMBER>
1355681-17-2

> <REAXYS_REGISTRY_NUMBER>
22233432

> <SMID_ACCESSION>
bhas%2322%0D

> <PUBMED_CITATION>
22239548

$$$$