ISISHOST03240423262D 1   1.00000     0.00000  9690

 22 24  0     1  0            999 V2000
   14.9172  -15.8375    0.0000 N   0  3  0  0  0  0           0  0  0
   14.9172  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2010  -14.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2045  -15.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4877  -15.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7673  -15.4270    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7637  -14.5978    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4806  -14.1823    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6375  -15.4209    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6380  -14.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4231  -14.3425    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9051  -15.0112    0.0000 C   0  0  1  0  0  0           0  0  0
   16.4223  -15.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9209  -13.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4917  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2125  -17.0709    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9250  -16.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2042  -12.9334    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7375  -15.0042    0.0000 C   0  0  3  0  0  0           0  0  0
   18.5667  -15.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   18.1584  -15.7209    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1584  -14.2834    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  9  1  0     0  0
  4  5  1  0     0  0
  2 14  1  0     0  0
  5  6  2  0     0  0
  5 15  1  0     0  0
  6  7  1  0     0  0
 15 16  1  0     0  0
  2 10  2  0     0  0
  7  8  2  0     0  0
  1 17  1  0     0  0
  8  3  1  0     0  0
 14 18  1  0     0  0
  1  4  1  0     0  0
 12 19  1  6     0  0
  3  2  1  0     0  0
 19 20  1  0     0  0
 19 21  1  0     0  0
  9  1  2  0     0  0
 19 22  1  0     0  0
M  CHG  1   1   1
M  END
> <ID>
CHEBI:2986

> <NAME>
Balfourodinium

> <STAR>
2

> <SYNONYM>
Balfourodinium

> <FORMULA>
C17H22NO4

> <MASS>
304.362

> <MONOISOTOPIC_MASS>
304.15433

> <CHARGE>
1

> <SMILES>
COc1cccc2c(OC)c3C[C@@H](Oc3[n+](C)c12)C(C)(C)O

> <INCHI>
InChI=1S/C17H22NO4/c1-17(2,19)13-9-11-15(21-5)10-7-6-8-12(20-4)14(10)18(3)16(11)22-13/h6-8,13,19H,9H2,1-5H3/q+1/t13-/m1/s1

> <INCHIKEY>
OQZCPLGYHZLFBM-CYBMUJFWSA-N

> <CAS_REGISTRY_NUMBER>
38487-24-0

> <KEGG_COMPOUND_ACCESSION>
C10648

> <KNAPSACK_ACCESSION>
C00002141

$$$$