N,N'-DI-D-GLUCONOYL-L-CYSTINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30241141

Structure

InChI Key OQQHNGGTYYWCOD-WXSNFLDLSA-N
Smiles OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O
InChI
InChI=1S/C18H32N2O16S2/c21-1-7(23)9(25)11(27)13(29)15(31)19-5(17(33)34)3-37-38-4-6(18(35)36)20-16(32)14(30)12(28)10(26)8(24)2-22/h5-14,21-30H,1-4H2,(H,19,31)(H,20,32)(H,33,34)(H,35,36)/t5-,6-,7+,8+,9+,10+,11-,12-,13+,14+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H32N2O16S2
Molecular Weight 596.12
AlogP -5.94
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 19.0
Polar Surface Area 342.08
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 94231-92-2
NORMAN SUSDAT
PubChem 44153002
ChemSpider 19489822.0
CONTENTS