Mrv0541 09221418162D          

 20 21  0  0  0  0            999 V2000
    1.9074  -19.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219  -20.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219  -18.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364  -20.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364  -19.2196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0555  -20.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508  -18.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7653  -19.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798  -18.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942  -19.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769  -17.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093  -20.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093  -20.8677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1948  -19.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948  -21.2802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4803  -20.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803  -20.8677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2342  -21.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948  -22.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237  -21.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 15 19  1  6  0  0  0
 13 20  1  1  0  0  0
M  END
> <ID>
CHEBI:83079

> <NAME>
chrysopine

> <DEFINITION>
A spiroketal and δ-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the α-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens.

> <STAR>
3

> <IUPAC_NAME>
3-[(3S,9R,10R,11S)-9,10,11-trihydroxy-2-oxo-1,7-dioxa-4-azaspiro[5.5]undec-3-yl]propanamide

> <FORMULA>
C11H18N2O7

> <MASS>
290.26980

> <MONOISOTOPIC_MASS>
290.11140

> <CHARGE>
0

> <SMILES>
NC(=O)CC[C@@H]1NCC2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O

> <INCHI>
InChI=1S/C11H18N2O7/c12-7(15)2-1-5-10(18)20-11(4-13-5)9(17)8(16)6(14)3-19-11/h5-6,8-9,13-14,16-17H,1-4H2,(H2,12,15)/t5-,6+,8+,9-,11?/m0/s1

> <INCHIKEY>
KPXUNMNRHZUNAN-NNBAOJFJSA-N

> <REAXYS_REGISTRY_NUMBER>
7384218

> <PUBMED_CITATION>
16535484; 7756696

$$$$