GLYCOURSODEOXYCHOLIC ACID 3-SULFATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H43NO8S
Molecular Weight	529.687
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of GLYCOURSODEOXYCHOLIC ACID 3-SULFATE

Structure Search

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)OS(O)(=O)=O)[C@H](C)CCC(=O)NCC(O)=O

InChI

InChIKey=DKXXSIJHWWVNMO-XROMFQGDSA-N

InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C26H43NO8S
Molecular Weight	529.687
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 10
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Thu Jul 06 15:42:12 UTC 2023` Edited by `admin` on `Thu Jul 06 15:42:12 UTC 2023`
Record UNII	BNQ32TAH7K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

GLYCOURSODEOXYCHOLIC ACID 3-SULFATE

Common Name

English

N-((3.ALPHA.,5.BETA.,7.BETA.,8.XI.)-7-HYDROXY-24-OXO-3-(SULFOOXY)CHOLAN-24-YL)GLYCINE

Common Name

English

GLYCINE, N-((3.ALPHA.,5.BETA.,7.BETA.)-7-HYDROXY-24-OXO-3-(SULFOOXY)CHOLAN-24-YL)-

Common Name

English

2-(((4R)-4-((3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-HYDROXY-10,13-DIMETHYL-3-SULFOOXY-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOYL)AMINO)ACETIC ACID

Common Name

English

HMDB02409

Code

English

N-((3.ALPHA.,5.BETA.,7.BETA.)-7-HYDROXY-24-OXO-3-(SULFOOXY)CHOLAN-24-YL)GLYCINE

Common Name

English

2-((4R)-4-((1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-HYDROXY-2,15-DIMETHYL-5-(SULFOOXY)TETRACYCLO(8.7.0.02,7.011,15)HEPTADECAN-14-YL)PENTANAMIDO)ACETIC ACID

Common Name

English

GLYCINE, N-((3.ALPHA.,5.BETA.,7.BETA.,8.XI.)-7-HYDROXY-24-OXO-3-(SULFOOXY)CHOLAN-24-YL)-

Common Name

English

GLYCOURSODEOXYCHOLIC ACID 3-SULPHATE

Common Name

English

N-((3.ALPHA.,5.BETA.,7.BETA.)-7-HYDROXY-24-OXO-3-(SULFOOXY)CHOLAN-24-YL)-GLYCINE

Common Name

English

((4R)-4-((1S,2S,5R,7R,9S,10R,11S,14R,15R)-9-HYDROXY-2,15-DIMETHYL-5-(SULFOOXY)TETRACYCLO(8.7.0.02,7.011,15)HEPTADECAN-14-YL)PENTANAMIDO)ACETIC ACID

Common Name

English

Code System Code Type Description

PUBCHEM

21116917

Created by admin on Thu Jul 06 15:42:12 UTC 2023 , Edited by admin on Thu Jul 06 15:42:12 UTC 2023

PRIMARY

EPA CompTox

DTXSID601292422

Created by admin on Thu Jul 06 15:42:12 UTC 2023 , Edited by admin on Thu Jul 06 15:42:12 UTC 2023

PRIMARY

CAS

133429-88-6

Created by admin on Thu Jul 06 15:42:12 UTC 2023 , Edited by admin on Thu Jul 06 15:42:12 UTC 2023

PRIMARY

FDA UNII

BNQ32TAH7K

Created by admin on Thu Jul 06 15:42:12 UTC 2023 , Edited by admin on Thu Jul 06 15:42:12 UTC 2023

PRIMARY

Related Record Type Details


					PF1G5J2X2A

URSODEOXYCHOLYLGLYCINE

PARENT -> METABOLITE

Comments:

Unit: ng/mg creatinine; healthy volunteers (n=12)

Interaction Type:

IN-VIVO

Qualification:

URINE

Amount: