ENTACAPONE 3-O-GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C20H23N3O11
Molecular Weight	481.4101
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCN(CC)C(=O)C(=C\C1=CC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(O)C(=C1)[N+]([O-])=O)\C#N

InChI

InChIKey=QFIJKZUWSRMQEH-IJKJBMBDSA-N

InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+/t14-,15-,16+,17-,20+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C20H23N3O11
Molecular Weight	481.4101
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:02:33 UTC 2023` Edited by `admin` on `Sat Dec 16 11:02:33 UTC 2023`
Record UNII	054053Y03I
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ENTACAPONE 3-O-GLUCURONIDE

Common Name

English

ENTACAPONE 3-B-D-GLUCURONIDE

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((1E)-2-CYANO-3-(DIETHYLAMINO)-3-OXO-1-PROPEN-1-YL)-2-HYDROXY-3-NITROPHENYL

Systematic Name

English

Code System Code Type Description

CAS

158069-75-1

Created by admin on Sat Dec 16 11:02:33 UTC 2023 , Edited by admin on Sat Dec 16 11:02:33 UTC 2023

PRIMARY

FDA UNII

054053Y03I

Created by admin on Sat Dec 16 11:02:33 UTC 2023 , Edited by admin on Sat Dec 16 11:02:33 UTC 2023

PRIMARY

PUBCHEM

29979332

Created by admin on Sat Dec 16 11:02:33 UTC 2023 , Edited by admin on Sat Dec 16 11:02:33 UTC 2023

PRIMARY

Related Record Type Details


					4975G9NM6T

ENTACAPONE

PARENT -> METABOLITE

Interaction Type:

MAJOR

Qualification:

URINE