Met007314: Chitinovorin C
Metabolite Information
Name
Chitinovorin C
IUPAC Name
(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-formamido-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Formula
C15H20N4O8S
Molecular Weight
416.4
Exact Mass
416.1001848
SMILES
C1C(=C(N2C(S1)C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)CO
InChIKey
RQPIYCBIFMMJEJ-KBOAJJQZSA-N
InChI
InChI=1S/C15H20N4O8S/c16-8(11(23)24)2-1-3-9(22)18-15(17-6-21)13(27)19-10(12(25)26)7(4-20)5-28-14(15)19/h6,8,14,20H,1-5,16H2,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/t8-,14-,15-/m1/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic acids and derivatives
Class:
Carboxylic acids and derivatives
Subclass:
Amino acids, peptides, and analogues
Crops containing this metabolite
broccoli
Metabolite Spectrum Accession Label