ISOBETANIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H26N2O13
Molecular Weight	550.4688
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC[C@H]1O[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](O)[C@@H]1O

InChI

InChIKey=CTMLKIKAUFEMLE-DLTLVQJYSA-N

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14+,17-,18-,19+,20-,24-/m1/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

ISOBETANIN

Common Name

English

(15R)-BETANIN

Preferred Name

English

ISOBETANIDIN 5-.BETA.-D-GLUCOPYRANOSIDE

Common Name

English

2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (S-(R*,S*))-

Common Name

English

2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-((2S)-2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (2R)-

Common Name

English

Code System Code Type Description

PUBCHEM

57505033

Created by admin on Mon Mar 31 20:11:19 GMT 2025 , Edited by admin on Mon Mar 31 20:11:19 GMT 2025

PRIMARY

CAS

15121-53-6

Created by admin on Mon Mar 31 20:11:19 GMT 2025 , Edited by admin on Mon Mar 31 20:11:19 GMT 2025

PRIMARY

FDA UNII

0VS94L9GQ0

Created by admin on Mon Mar 31 20:11:19 GMT 2025 , Edited by admin on Mon Mar 31 20:11:19 GMT 2025

PRIMARY

EPA CompTox

DTXSID40422525

Created by admin on Mon Mar 31 20:11:19 GMT 2025 , Edited by admin on Mon Mar 31 20:11:19 GMT 2025

PRIMARY

SUBSTANCE RECORD


					0VS94L9GQ0

ISOBETANIN