Punicalagin
CAS Registry Number®
65995-63-3
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CAS Name
PunicalaginMolecular Formula
C48H28O30Molecular Mass
1084.72Cite this Page
Punicalagin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=65995-63-3 (retrieved ) (CAS RN: 65995-63-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2
InChIKey
InChIKey=SKNLUADAGHCXKF-UHFFFAOYSA-N
SMILES
O=C1C=2C=3C=4C5=C(C=6C(=CC(O)=C(O)C6O)C(=O)OCC(O)C(OC(=O)C=7C(C2C(O)=C(O)C3OC5=O)=C(O)C(O)=C(O)C7)C8C(C=O)OC(=O)C=9C(C=%10C(C(=O)O8)=CC(O)=C(O)C%10O)=C(O)C(O)=C(O)C9)C(O)=C(O)C4O1
Canonical SMILES
O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C7OC(=O)C=8C(=C(O)C(O)=C9OC(=O)C6=C7C98)C%10=C(O)C(O)=C(O)C=C%10C(=O)OCC4O
Other Names for this Substance
- D-Glucose, cyclic 4,6-[(2S,2′S)-2,2′-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]] cyclic 2,3-[(1S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate]
- D-Glucose, cyclic 4,6-[2,2′-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]] cyclic 2,3-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate), [2(S),4(S,S)]-
- 2,20,1,23-(Epoxy[2]propene[1,2]diyl[3]ylidene)-11H,15H-tribenzo[g,i,q][1,5,12]trioxacyclononadecin, D-glucose deriv.
- Dibenzo[f,h][1,4]dioxecin, D-glucose deriv.
- Punicalagin
Deleted or Replaced CAS Registry Numbers
103881-07-8
