NELONICLINE N-GLUCOSIDE

Details

Stereochemistry	MIXED
Molecular Formula	C23H30N3O6S
Molecular Weight	476.566
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	1

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[N@@+]23C[C@H]4C[C@@H](C2)[C@H](OC5=NN=C(S5)C6=CC=CC=C6)[C@H](C4)C3

InChI

InChIKey=LXQUWXNHRANXKD-CXLBZODQSA-N

InChI=1S/C23H30N3O6S/c27-11-16-17(28)18(29)19(30)22(31-16)26-8-12-6-14(9-26)20(15(7-12)10-26)32-23-25-24-21(33-23)13-4-2-1-3-5-13/h1-5,12,14-20,22,27-30H,6-11H2/q+1/t12-,14-,15+,16-,17-,18+,19-,20-,22-,26-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H30N3O6S
Molecular Weight	476.566
Charge	1
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:36:53 UTC 2023` Edited by `admin` on `Sat Dec 16 18:36:53 UTC 2023`
Record UNII	WDX8R46E3W
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NELONICLINE N-GLUCOSIDE

Common Name

English

(1S,3R,4S,5S,7S)-4-((5-PHENYL-1,3,4-THIADIAZOL-2-YL)OXY)-1-((2R,3R,4S,5S,6R)- 3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-1-AZAADAMANTAN-1-IUM

Systematic Name

English

ABT-126 METABOLITE M12

Common Name

English

Code System Code Type Description

CAS

2383038-51-3

Created by admin on Sat Dec 16 18:36:53 UTC 2023 , Edited by admin on Sat Dec 16 18:36:53 UTC 2023

PRIMARY

FDA UNII

WDX8R46E3W

Created by admin on Sat Dec 16 18:36:53 UTC 2023 , Edited by admin on Sat Dec 16 18:36:53 UTC 2023

PRIMARY

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					WDX8R46E3W

NELONICLINE N-GLUCOSIDE

IONIC MOIETY

Amount:

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Amount:


					WX8LOM674D

NELONICLINE

PARENT -> METABOLITE

Comments:

Detected in mass spectrometry only

Qualification:

FECAL