CALYSTEGINE B2

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 7LZN33KW88
EPA CompTox DTXSID60925886

Structure

InChI Key FXFBVZOJVHCEDO-IBISWUOJSA-N
Smiles O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O
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 127414-85-1
NORMAN SUSDAT
FDA SRS 7LZN33KW88
PubChem 124434
ChemSpider 110826.0
CONTENTS