N-D-GLUCONOYL-L-VALINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30240371

Structure

InChI Key ARPJJMSZXXSGRQ-QKCLAQEOSA-N
Smiles CC(C)[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
InChI
InChI=1S/C11H21NO8/c1-4(2)6(11(19)20)12-10(18)9(17)8(16)7(15)5(14)3-13/h4-9,13-17H,3H2,1-2H3,(H,12,18)(H,19,20)/t5-,6+,7-,8+,9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H21N1O8
Molecular Weight 295.13
AlogP -2.51
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 171.04
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 94071-06-4
NORMAN SUSDAT
PubChem 7909380
ChemSpider 6216477.0
CONTENTS