SAMBUNIGRIN

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 9UZJ2ZO1HS
EPA CompTox DTXSID00912912

Structure

InChI Key ZKSZEJFBGODIJW-YOVYLDAJSA-N
Smiles C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17NO6
Molecular Weight 295.11
AlogP -0.93
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 123.17
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 99-19-4
NORMAN SUSDAT
FDA SRS 9UZJ2ZO1HS
PubChem 91434
ChemSpider 82563.0
CONTENTS