Isobetanin

CAS Registry Number®

15121-53-6

CAS Name

Isobetanin

Molecular Formula

C24H26N2O13

Molecular Mass

550.47

Cite this Page

Isobetanin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=15121-53-6 (retrieved 2024-12-23) (CAS RN: 15121-53-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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)/t12-,14+,17-,18-,19+,20-,24-/m1/s1

InChIKey

InChIKey=CTMLKIKAUFEMLE-RYGANQNKSA-N

SMILES

C(=CC=1C[C@H](C(O)=O)N=C(C(O)=O)C1)N2C=3C(C[C@H]2C(O)=O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(O)C3

Canonical SMILES

O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CC2C(=O)O)=C1

Other Names for this Substance

  • 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2R)-
  • Isobetanin
  • 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,S*)]-
  • (2R)-4-[2-[(2S)-2-Carboxy-5-(β-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
  • Isobetanidin 5-β-D-glucopyranoside

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CAS INSIGHTSTM
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