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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H42O4
Molecular Weight 406.5986
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Methyl ursodeoxycholate

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)OC

InChI

InChIKey=GRQROVWZGGDYSW-ZQMFMVRBSA-N
InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
Methyl ursodeoxycholate
Common Name English
Methyl 3α,7β-dihydroxy-5β-cholanoate
Systematic Name English
Ursodeoxycholic acid methyl ester
Common Name English
Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3α,5β,7β)-
Systematic Name English
5β-Cholanic acid, 3α,7β-dihydroxy-, methyl ester
Systematic Name English
5β-Cholan-24-oic acid, 3α,7β-dihydroxy-, methyl ester
Systematic Name English
Code System Code Type Description
PUBCHEM
9801465
Created by admin on Sat Dec 16 19:13:43 GMT 2023 , Edited by admin on Sat Dec 16 19:13:43 GMT 2023
PRIMARY
EPA CompTox
DTXSID50430934
Created by admin on Sat Dec 16 19:13:43 GMT 2023 , Edited by admin on Sat Dec 16 19:13:43 GMT 2023
PRIMARY
FDA UNII
JDK7DZ3PSJ
Created by admin on Sat Dec 16 19:13:43 GMT 2023 , Edited by admin on Sat Dec 16 19:13:43 GMT 2023
PRIMARY
CAS
2599839-22-0
Created by admin on Sat Dec 16 19:13:43 GMT 2023 , Edited by admin on Sat Dec 16 19:13:43 GMT 2023
SUPERSEDED
CAS
10538-55-3
Created by admin on Sat Dec 16 19:13:43 GMT 2023 , Edited by admin on Sat Dec 16 19:13:43 GMT 2023
PRIMARY