ISISHOST08240423202D 1   1.00000     0.00000  7567

 23 27  0     1  0            999 V2000
   17.9004  -13.9962    0.0000 C   0  0  1  0  0  0           0  0  0
   17.2349  -14.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5625  -14.3824    0.0000 C   0  0  1  0  0  0           0  0  0
   18.5797  -13.5928    0.0000 C   0  0  2  0  0  0           0  0  0
   17.8694  -13.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2349  -15.1480    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5659  -13.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5625  -15.1514    0.0000 N   0  0  2  0  0  0           0  0  0
   19.2246  -14.0031    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2418  -14.7411    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1453  -14.0824    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5625  -12.8514    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8970  -15.5307    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5728  -15.5342    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9004  -14.3859    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2246  -13.2342    0.0000 C   0  0  1  0  0  0           0  0  0
   15.9039  -15.1480    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1763  -14.1514    0.0000 O   0  0  0  0  0  0           0  0  0
   19.9108  -12.8342    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1797  -15.3824    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7315  -14.7686    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5935  -13.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8797  -14.7859    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  6     0  0
  1  5  1  0     0  0
  2  6  2  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  4 11  1  1     0  0
  5 12  2  0     0  0
  6 13  1  0     0  0
  6 14  1  0     0  0
  7 15  2  0     0  0
  9 16  1  0     0  0
 14 17  2  0     0  0
 15 18  1  0     0  0
 16 19  1  1     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 19 22  1  0     0  0
  8 10  1  6     0  0
  8 13  1  0     0  0
 12 16  1  0     0  0
 15 17  1  0     0  0
 20 21  1  0     0  0
  3 23  1  1     0  0
M  END
> <ID>
CHEBI:5600

> <NAME>
Haemanthamine

> <STAR>
2

> <SYNONYM>
Haemanthamine; (3beta,5alpha,11R,13beta,19alpha)-1,2-Didehydro-3-methoxycrinan-11-ol; (+)-Haemanthamine

> <FORMULA>
C17H19NO4

> <MASS>
301.338

> <MONOISOTOPIC_MASS>
301.13141

> <CHARGE>
0

> <SMILES>
CO[C@H]1C[C@@H]2N3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3

> <INCHI>
InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1

> <INCHIKEY>
YGPRSGKVLATIHT-HSHDSVGOSA-N

> <CAS_REGISTRY_NUMBER>
466-75-1

> <KEGG_COMPOUND_ACCESSION>
C08527

> <KNAPSACK_ACCESSION>
C00001571

$$$$