ISISHOST03240423252D 1   1.00000     0.00000  9341

 29 30  0     1  0            999 V2000
    8.0046  -12.2694    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7191  -11.8569    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3701  -13.3866    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3943  -14.2142    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1460  -13.1073    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667  -13.1659    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6219  -14.5039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1908  -14.4418    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6529  -13.7591    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1426  -12.2797    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1046  -13.8591    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5598  -12.3315    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8564  -11.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5736  -12.2763    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2908  -11.8591    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5701  -13.1039    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2839  -11.0280    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5633  -10.6177    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3598  -12.5591    0.0000 H   0  0  0  0  0  0           0  0  0
    2.8419  -11.9249    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1309  -12.3433    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8351  -11.0999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5462  -10.6815    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1173  -10.6933    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4062  -11.1117    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0087  -11.3852    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9954  -10.6104    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2714  -10.2239    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0053  -13.0944    0.0000 O   0  0  0  0  0  0           0  0  0
  6 12  1  1     0  0
 10 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 14 16  2  0     0  0
 15  1  1  0     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  7 11  1  0     0  0
  8  9  1  0     0  0
  3 19  1  6     0  0
 12 20  1  0     0  0
  1  2  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 20 22  1  0     0  0
  3  5  1  0     0  0
 22 23  1  0     0  0
  3  6  1  0     0  0
 22 24  2  0     0  0
  4  7  1  0     0  0
 24 25  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
 15 26  1  1     0  0
 17 27  1  0     0  0
  5 10  1  0     0  0
 17 28  1  0     0  0
  6 11  1  0     0  0
  1 29  1  6     0  0
M  END
> <ID>
CHEBI:4744

> <NAME>
Echimidine

> <STAR>
2

> <SYNONYM>
Echimidine; 7-Angelyl-9-echimidinylretronecine

> <FORMULA>
C20H31NO7

> <MASS>
397.463

> <MONOISOTOPIC_MASS>
397.21005

> <CHARGE>
0

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12

> <INCHI>
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

> <INCHIKEY>
HRSGCYGUWHGOPY-LYHHMGRNSA-N

> <CAS_REGISTRY_NUMBER>
520-68-3

> <KEGG_COMPOUND_ACCESSION>
C10299

> <KNAPSACK_ACCESSION>
C00002085

$$$$