BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID2557
NameLS-178516
Pubchem ID24847798
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesNo
Molecular Weight728.68
Exact mass728.234626
Molecular formulaC35H41N2O13P
XlogPN/A
Topological Polar Surface Area233
H-Bond Donor7
H-Bond Acceptor14
Rotational Bond Count5
IUPAC NameN/A
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(=O)NC1=CC=C(C=C1)O.CC(=O)OC1=CC=CC=C1C(=O)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.OP(=O)(O)O
Isomeric SMILECC(=O)NC1=CC=C(C=C1)O.CC(=O)OC1=CC=CC=C1C(=O)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.OP(=O)(O)O
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