Mallotusinic acid
CAS Registry Number®
66421-47-4
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CAS Name
Mallotusinic acidMolecular Formula
C48H32O32Molecular Mass
1120.75Cite this Page
Mallotusinic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=66421-47-4 (retrieved ) (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)
