Ketcher 02231817162D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    5.8934   -6.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -6.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -8.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -6.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -6.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -8.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -8.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623   -6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578   -5.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -3.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169   -3.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -3.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -4.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   -3.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191   -4.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  5  7  1  6     0  0
  6  8  1  1     0  0
  2  9  1  6     0  0
  1 10  1  1     0  0
 11 10  1  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 12 18  1  0     0  0
 18 19  1  0     0  0
 13 11  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
 23 22  1  0     0  0
 19 24  1  0     0  0
 19 25  2  0     0  0
M  CHG  1  24  -1
M  END
> <ID>
CHEBI:140001

> <NAME>
oscr#22(1-)

> <DEFINITION>
A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3.

> <STAR>
3

> <IUPAC_NAME>
13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridecanoate

> <FORMULA>
C19H35O6

> <MASS>
359.478

> <MONOISOTOPIC_MASS>
359.24391

> <CHARGE>
-1

> <SMILES>
[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC([O-])=O

> <INCHI>
InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/p-1/t15-,16+,17+,19+/m0/s1

> <INCHIKEY>
BMAOWSPJJLOKGM-DODZYUBVSA-M

$$$$