PREBETANIN

Details

Stereochemistry	UNKNOWN
Molecular Formula	C24H26N2O16S
Molecular Weight	630.532
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O[C@@H]1[C@@H](COS(O)(=O)=O)O[C@@H](OC2=CC3=C(C=C2O)N(\C=C\C4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@H]1O

InChI

InChIKey=WAVKJVFFCMUVGK-FTNGGYTGSA-N

InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,27-30H,4-5,8H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38,39)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C24H26N2O16S
Molecular Weight	630.532
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:27:11 GMT 2025` Edited by `admin` on `Mon Mar 31 22:27:11 GMT 2025`
Record UNII	VTS0T2GU6R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PREBETANINE

Preferred Name

English

PREBETANIN

Common Name

English

2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-((2S)-2-CARBOXY-2,3-DIHYDRO-6-HYDROXY-5-((6-O-SULFO-.BETA.-D-GLUCOPYRANOSYL)OXY)-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (2S)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

102155793