MITOXANTRONE GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H22N2O14
Molecular Weight	562.4365
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]4(OC(=O)CNC1=CC=C(NCC(O)=O)C2=C1C(=O)C3=C(C2=O)C(O)=CC=C3O)O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O

InChI

InChIKey=YSHFPAJYWKOPFW-QMDPOKHVSA-N

InChI=1S/C24H22N2O14/c27-9-3-4-10(28)16-15(9)17(32)13-7(25-5-11(29)30)1-2-8(14(13)18(16)33)26-6-12(31)39-24-21(36)19(34)20(35)22(40-24)23(37)38/h1-4,19-22,24-28,34-36H,5-6H2,(H,29,30)(H,37,38)/t19-,20-,21+,22-,24+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C24H22N2O14
Molecular Weight	562.4365
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:41:25 UTC 2023` Edited by `admin` on `Sat Dec 16 13:41:25 UTC 2023`
Record UNII	4XCC2XCN4R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MITOXANTRONE GLUCURONIDE

Common Name

English

(2S,3S,4S,5R,6S)-6-(2-((4-(CARBOXYMETHYLAMINO)-5,8-DIHYDROXY-9,10-DIOXO-1-ANTHRYL)AMINO)ACETYL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

Systematic Name

English

Code System Code Type Description

FDA UNII

4XCC2XCN4R

Created by admin on Sat Dec 16 13:41:25 UTC 2023 , Edited by admin on Sat Dec 16 13:41:25 UTC 2023

PRIMARY

PUBCHEM

155928972

Created by admin on Sat Dec 16 13:41:25 UTC 2023 , Edited by admin on Sat Dec 16 13:41:25 UTC 2023

PRIMARY

Related Record Type Details


					BZ114NVM5P

MITOXANTRONE

PARENT -> METABOLITE

Comments:

Produced via Aldehyde dehydrogenase with 2 sites of potential glucuronide conjugation.