Pedunculosumoside A

CAS Registry Number®

1283600-03-2

CAS Name

Pedunculosumoside A

Molecular Formula

C39H50O22

Molecular Mass

870.80

Cite this Page

Pedunculosumoside A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1283600-03-2 (retrieved 2024-11-24) (CAS RN: 1283600-03-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1

InChIKey

InChIKey=XWEFVEFGSLLUFG-LKAUHASFSA-N

SMILES

C(O)C1=C(OC=2C(C1=O)=C(O)C=C(O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C2)C5=CC(CC=C(C)C)=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=C5

Canonical SMILES

O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=C2OC(C=5C=C(O)C(OC6OC(CO)C(O)C(O)C6O)=C(C5)CC=C(C)C)=C1CO

Other Names for this Substance

  • 4H-1-Benzopyran-4-one, 7-[(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-2-[4-(β-D-glucopyranosyloxy)-3-hydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5-hydroxy-3-(hydroxymethyl)-
  • 7-[(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-2-[4-(β-D-glucopyranosyloxy)-3-hydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5-hydroxy-3-(hydroxymethyl)-4H-1-benzopyran-4-one
  • Pedunculosumoside A

CAS INSIGHTSTM
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