ACD/Labs01242416392D

 23 23  0  0  1  0  0  0  0  0  2 V2000
   28.2233  -95.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2233  -96.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0714  -94.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0714  -97.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9198  -95.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9198  -96.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7679  -94.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7641  -97.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3790  -97.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3790  -94.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5289  -91.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5289  -92.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3770  -90.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3770  -93.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2252  -91.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2252  -92.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6805  -90.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8296  -91.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9787  -90.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1333  -91.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2822  -90.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4369  -91.4422    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   36.2764  -89.4522    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
 16 15  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  1  22  -1
M  END
> <ID>
CHEBI:139639

> <NAME>
ascr#18(1-)

> <DEFINITION>
Conjugate base of ascr#18

> <STAR>
2

> <SYNONYM>
ascr#18 anion; asc-C11(1-); asc-C11 anion; (10R)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]undecanoate

> <FORMULA>
C17H31O6

> <MASS>
331.430

> <MONOISOTOPIC_MASS>
331.21261

> <CHARGE>
-1

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

> <INCHI>
InChI=1S/C17H32O6/c1-12(9-7-5-3-4-6-8-10-16(20)21)22-17-15(19)11-14(18)13(2)23-17/h12-15,17-19H,3-11H2,1-2H3,(H,20,21)/p-1/t12-,13+,14-,15-,17-/m1/s1

> <INCHIKEY>
AHRWSOYISAIFOZ-JRBZFYFNSA-M

$$$$