ISODEOXYCHOLIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3TXX676B9T
EPA CompTox DTXSID701315756

Structure

InChI Key ZHCAAZIHTDCFJX-QLEQUTGBSA-N
Smiles C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI
InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40O4
Molecular Weight 392.29
AlogP 4.48
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 77.76
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 566-17-6
NORMAN SUSDAT
FDA SRS 3TXX676B9T
CONTENTS