Molecule ID: 86290036

IUPAC Name: 3-[(3S,9R,10R,11S)-9,10,11-trihydroxy-2-oxo-1,7-dioxa-4-azaspiro[5.5]undecan-3-yl]propanamide

Description: The molecule is a spiroketal and delta-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 alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a spiroketal, a carboxamide, a delta-lactone, a triol, a secondary amino compound and an amino acid opine. It derives from a L-glutamine and a D-fructopyranose.

SMILES: N=C(O)CC[C@@H]1NCC2(OC[C@@H](O)[C@@H](O)[C@@H]2O)OC1=O

SELFIES: [N][=C][Branch1][C][O][C][C][C@@H1][N][C][C][Branch1][#C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][O][C][Ring1][=C][=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

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: -3.5