Iresinin I

CAS Registry Number®

78413-55-5

CAS Name

Iresinin I

Molecular Formula

C36H42N2O23

Molecular Mass

870.72

Cite this Page

Iresinin I.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=78413-55-5 (retrieved 2024-11-22) (CAS RN: 78413-55-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,39,43-47,56H,5-6,9-11H2,1H3,(H,40,41)(H,48,49)(H,50,51)(H,52,53)(H,54,55)

InChIKey

InChIKey=PCRXRMITQMJXCG-UHFFFAOYSA-N

SMILES

C(=CC=1CC(C(O)=O)N=C(C(O)=O)C1)N2C=3C(CC2C(O)=O)=CC(OC4C(OC5OC(C(O)=O)C(O)C(O)C5O)C(O)C(O)C(COC(CC(CC(O)=O)(C)O)=O)O4)=C(O)C3

Canonical SMILES

O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(O)=C(OC4OC(COC(=O)CC(O)(C)CC(=O)O)C(O)C(O)C4OC5OC(C(=O)O)C(O)C(O)C5O)C=C3CC2C(=O)O)=C1

Other Names for this Substance

  • 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-5-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-2-O-β-D-glucopyranuronosyl-β-D-glucopyranosyl]oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-
  • 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-5-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-2-O-β-D-glucopyranuronosyl-β-D-glucopyranosyl]oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
  • (2S)-4-[2-[(2S)-2-Carboxy-5-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-2-O-β-D-glucopyranuronosyl-β-D-glucopyranosyl]oxy]-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
  • Iresinin I
  • Amarantin 6-O-(3-hydroxy-3-methylglutarate)

CAS INSIGHTSTM
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