Prebetanin

CAS Registry Number®

13798-16-8

CAS Name

Prebetanin

Molecular Formula

C24H26N2O16S

Molecular Mass

630.53

Cite this Page

Prebetanin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=13798-16-8 (retrieved 2024-11-24) (CAS RN: 13798-16-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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)

InChIKey

InChIKey=WAVKJVFFCMUVGK-UHFFFAOYSA-N

SMILES

C(=CC=1CC(C(O)=O)N=C(C(O)=O)C1)N2C=3C(CC2C(O)=O)=CC(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)=C(O)C3

Canonical SMILES

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

Other Names for this Substance

  • 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-2,3-dihydro-6-hydroxy-5-[(6-O-sulfo-β-D-glucopyranosyl)oxy]-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-
  • 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-2,3-dihydro-6-hydroxy-5-[(6-O-sulfo-β-D-glucopyranosyl)oxy]-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
  • (2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-6-hydroxy-5-[(6-O-sulfo-β-D-glucopyranosyl)oxy]-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
  • Prebetanin
  • Prebetanine

Deleted or Replaced CAS Registry Numbers

80630-17-7

CAS INSIGHTSTM
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