Mallotusinic acid

CAS Registry Number®

66421-47-4

CAS Name

Mallotusinic acid

Molecular Formula

C48H32O32

Molecular Mass

1120.75

Cite this Page

Mallotusinic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=66421-47-4 (retrieved 2024-11-25) (CAS RN: 66421-47-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)

InChIKey

InChIKey=MWPRJJBXNINUTQ-UHFFFAOYSA-N

SMILES

OC1(O)C2C=3C=4OC1(O)C(=O)C=C2C(=O)OC5C6C(OC(=O)C3C=C(O)C4O)C(OC(=O)C7=CC(O)=C(O)C(O)=C7)OC5COC(=O)C=8C(C=9C(C(=O)O6)=CC(OC%10=C(C(O)=O)C=C(O)C(O)=C%10O)=C(O)C9O)=C(O)C(O)=C(O)C8

Canonical SMILES

O=C(O)C1=CC(O)=C(O)C(O)=C1OC=2C=C3C(=O)OC4C5OC(=O)C6=CC(O)=C(O)C=7OC8(O)C(=O)C=C(C(=O)OC4C(OC5OC(=O)C9=CC(O)=C(O)C(O)=C9)COC(=O)C=%10C=C(O)C(O)=C(O)C%10C3=C(O)C2O)C(C76)C8(O)O

Other Names for this Substance

  • β-D-Glucopyranose, cyclic 3→2:6→2′-[(1R)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4′,5,5′,6,6′-pentahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] cyclic 2→7:4→5-[(2R,6R)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate] 1-(3,4,5-trihydroxybenzoate)
  • β-D-Glucopyranose, cyclic 3→2:6→2′-[4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4′,5,5′,6,6′-pentahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] cyclic 2→7:4→5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
  • Mallotusinic acid
  • Mallotusinic acid (b form)

CAS INSIGHTSTM
Hourglass and a clock