4H-1-Benzopyran-4-one, 3-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

CAS Registry Number®

157407-85-7

CAS Name

4H-1-Benzopyran-4-one, 3-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-

Molecular Formula

C33H38O20

Molecular Mass

754.64

Cite this Page

4H-1-Benzopyran-4-one, 3-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=157407-85-7 (retrieved 2024-12-28) (CAS RN: 157407-85-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)/t17-,18-,22-,23-,25+,26+,27-,28-,31-,32+,33?/m1/s1

InChIKey

InChIKey=KNBPTHQAIKQFMM-VVTAXZOXSA-N

SMILES

O(C1=C(OC=2C(C1=O)=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2)C4=CC=C(O)C=C4)[C@@H]5O[C@H](COC(CC(CC(O)=O)(C)O)=O)[C@@H](O)[C@H](O)[C@H]5O

Canonical SMILES

O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(O)C(O)C1O

Other Names for this Substance

  • 4H-1-Benzopyran-4-one, 3-[[6-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-β-D-glucopyranosyl]oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-
  • Pentanedioic acid, 3-hydroxy-3-methyl-, 6′(3)-ester with 3,7-bis(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

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