Met002905: Prorocentrolide B

  Metabolite Information

Name
Prorocentrolide B
IUPAC Name
NA
Molecular Formula
C56H85NO17S
Molecular Weight
1076.3356
Exact Mass
1075.5538
SMILES
C12OC(C(C(C1)O)O)CCCC(=C)CC(O)C1C(C(C(O1)CC(=O)OC1/C=C(/C(C3OC(CCC(/C=C/C(=C/CCC4=NCCC5C4(C(C=C(C2)C5)/C(=C/CC(C1)C)/C)C)/C)O)C(C(C3)O)O)O)\C)OS(=O)(=O)O)O
InChIKey
BXYQRBXDKUWXRI-DDJQJXGDSA-N
InChI
InChI=1S/C56H85NO17S/c1-30-9-8-12-48-56(6)36(19-20-57-48)24-35-25-39-27-41(59)51(64)44(70-39)11-7-10-31(2)22-43(61)54-53(66)55(74-75(67,68)69)47(73-54)29-49(62)71-38(21-32(3)13-15-33(4)40(56)26-35)23-34(5)50(63)46-28-42(60)52(65)45(72-46)18-17-37(58)16-14-30/h9,14-16,23,26,32,36-47,50-55,58-61,63-66H,2,7-8,10-13,17-22,24-25,27-29H2,1,3-6H3,(H,67,68,69)/b16-14+,30-9+,33-15+,34-23+
Other Databases Link

KEGG:C20024

  Structure

  2D Structure
  3D Structure

  Classification 

(data sourced from ClassyFire)

Kingdom: Organic compounds
    Superclass: Organoheterocyclic compounds
        Class: Pyridines and derivatives
            Subclass: Hydropyridines

  Crops containing this metabolite

leonurus

  Metabolite Spectrum Accession Label

LEJAP00061p
LEJAP00045n