CALYSTEGINE B4

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII Q29YLG74LW
EPA CompTox DTXSID501317306

Structure

InChI Key FXFBVZOJVHCEDO-BNWJMWRWSA-N
Smiles C1C[C@]2([C@H]([C@@H]([C@@H](C1N2)O)O)O)O
InChI
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4-,5-,6+,7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13NO4
Molecular Weight 175.08
AlogP -2.48
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Polar Surface Area 92.95
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 184046-85-3
NORMAN SUSDAT
FDA SRS Q29YLG74LW
PubChem 10559162
ChemSpider 8734550.0
CONTENTS