N-D-GLUCONOYL-L-ALANINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70241140

Structure

InChI Key NBXXOOCDYRGSOJ-CXNFULCWSA-N
Smiles C[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
InChI
InChI=1S/C9H17NO8/c1-3(9(17)18)10-8(16)7(15)6(14)5(13)4(12)2-11/h3-7,11-15H,2H2,1H3,(H,10,16)(H,17,18)/t3-,4+,5?,6-,7+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17N1O8
Molecular Weight 267.1
AlogP -3.15
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 171.04
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 94231-91-1
NORMAN SUSDAT
PubChem 44150383
ChemSpider 31149884.0
CONTENTS