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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H50O9
Molecular Weight 554.7126
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of URSODEOXYCHOLIC ACID GLUCOSIDE

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](C)CCC(O)=O

InChI

InChIKey=QRLIJDGVRXVHQD-CYIRBYAUSA-N
InChI=1S/C30H50O9/c1-15(4-7-23(33)34)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(12-16(29)13-21(24)32)38-28-27(37)26(36)25(35)22(14-31)39-28/h15-22,24-28,31-32,35-37H,4-14H2,1-3H3,(H,33,34)/t15-,16+,17-,18-,19+,20+,21+,22-,24+,25-,26+,27-,28-,29+,30-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H50O9
Molecular Weight 554.7126
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 14 / 15
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:47:04 UTC 2023
Edited
by admin
on Sat Dec 16 10:47:04 UTC 2023
Record UNII
YK2K6N3ZVU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
URSODEOXYCHOLIC ACID GLUCOSIDE
Common Name English
CHOLAN-24-OIC ACID, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (3.ALPHA.,5.BETA.,7.BETA.)-
Common Name English
(R)-4-((3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-HYDROXY-10,13-DIMETHYL-3-(((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)HEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACID
Common Name English
(3.ALPHA.,5.BETA.,7.BETA.)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXYCHOLAN-24-OIC ACID
Common Name English
Code System Code Type Description
PUBCHEM
197396
Created by admin on Sat Dec 16 10:47:04 UTC 2023 , Edited by admin on Sat Dec 16 10:47:04 UTC 2023
PRIMARY
EPA CompTox
DTXSID80160873
Created by admin on Sat Dec 16 10:47:04 UTC 2023 , Edited by admin on Sat Dec 16 10:47:04 UTC 2023
PRIMARY
CAS
139026-50-9
Created by admin on Sat Dec 16 10:47:04 UTC 2023 , Edited by admin on Sat Dec 16 10:47:04 UTC 2023
PRIMARY
FDA UNII
YK2K6N3ZVU
Created by admin on Sat Dec 16 10:47:04 UTC 2023 , Edited by admin on Sat Dec 16 10:47:04 UTC 2023
PRIMARY
Related Record Type Details
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