Marvin  08191313402D          

 22 24  0  0  0  0            999 V2000
    4.8136   -8.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -8.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978   -8.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6212   -9.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4754   -9.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -9.9032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1233   -9.8984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681  -10.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252  -11.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021  -10.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5649   -7.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829   -6.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -6.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962   -7.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   -6.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -9.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -9.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9864  -10.9589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3962   -8.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -9.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -9.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2 11  2  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  2  0  0  0  0
  2  3  1  0  0  0  0
 12 14  1  0  0  0  0
  1  2  1  0  0  0  0
 11 15  1  0  0  0  0
  1  4  1  0  0  0  0
  7 16  1  1  0  0  0
  6 17  1  1  0  0  0
  3  5  1  0  0  0  0
 10 18  1  6  0  0  0
  7  8  1  0  0  0  0
  3 19  1  1  0  0  0
  8  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  1  0  0  0
M  END
> <ID>
CHEBI:66007

> <NAME>
hederacine A

> <DEFINITION>
An alklaoid isolated from Glechoma hederaceae.

> <STAR>
3

> <IUPAC_NAME>
(2Z)-2-[(1R,3aS,4S,7R,8aS)-1-amino-7-hydroxy-3a,8a,9-trimethyloctahydro-4,7-epiminoazulen-6(1H)-ylidene]propanoic acid

> <FORMULA>
C16H26N2O3

> <MASS>
294.38920

> <MONOISOTOPIC_MASS>
294.19434

> <CHARGE>
0

> <SMILES>
[H][C@]12C\C(=C(/C)C(O)=O)[C@](O)(C[C@]3(C)[C@H](N)CC[C@]13C)N2C

> <INCHI>
InChI=1S/C16H26N2O3/c1-9(13(19)20)10-7-12-14(2)6-5-11(17)15(14,3)8-16(10,21)18(12)4/h11-12,21H,5-8,17H2,1-4H3,(H,19,20)/b10-9-/t11-,12+,14-,15-,16-/m1/s1

> <INCHIKEY>
VESMUQGSQBZLLK-SQWIVPEQSA-N

> <REAXYS_REGISTRY_NUMBER>
9514523

$$$$