GLYCOCHENODEOXYCHOLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 451ZNJ667Y
EPA CompTox DTXSID301020165

Structure

InChI Key GHCZAUBVMUEKKP-GYPHWSFCSA-N
Smiles C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChI
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H43NO5
Molecular Weight 449.31
AlogP 4.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 110.35
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 640-79-9
NORMAN SUSDAT
FDA SRS 451ZNJ667Y
PubChem 12544
CONTENTS