Marvin  08300611342D          

 25 26  0  0  1  0            999 V2000
   -0.3057   -1.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0904   -0.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3057   -1.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -0.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    1.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7662    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  6  0  0  0
  4 10  1  0  0  0  0
  1  2  1  0  0  0  0
 10 11  2  0  0  0  0
  1 25  1  0  0  0  0
 10 12  1  0  0  0  0
  1  3  1  0  0  0  0
 12 13  1  0  0  0  0
  2  4  1  1  0  0  0
 12 14  2  0  0  0  0
  2  5  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:9672

> <NAME>
triangularine

> <STAR>
3

> <SYNONYM>
Triangularine; 6-Angelyl-9-sarracinylretronecine

> <IUPAC_NAME>
[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate

> <FORMULA>
C18H25NO5

> <MASS>
335.39484

> <MONOISOTOPIC_MASS>
335.17327

> <CHARGE>
0

> <SMILES>
[H][C@@]12[C@@H](CCN1CC=C2COC(=O)C(\CO)=C/C)OC(=O)C(\C)=C/C

> <INCHI>
InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1

> <INCHIKEY>
GOENJWUGVSLZDQ-NCLHDQKXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5856068

> <CAS_REGISTRY_NUMBER>
87340-27-0

> <CHEMIDPLUS>
87340-27-0

> <KEGG_COMPOUND_ACCESSION>
C10410

> <KNAPSACK_ACCESSION>
C00002124

> <NIST_CHEMISTRY_WEBBOOK>
87340-27-0

$$$$