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Substance Name: Rugosin A
RN: 84744-48-9
InChIKey: OMQLRKHSGHBOQC-DQLQDYHGSA-N

Note

  • Isolated from Filipendula palmata.

Molecular Formula

  • C48-H34-O31

Molecular Weight

  • 1106.7656
 
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Names and Synonyms

Name of Substance

  • Rugosin A

Systematic Name

  • beta-D-Glucopyranose, cyclic 4-2':6-2-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate), (S)-

Registry Numbers

CAS Registry Number

  • 84744-48-9

System Generated Number

  • 0084744489

Structure Descriptors

InChI

1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(75-48(79-45(70)13-5-21(53)31(59)22(54)6-13)41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)10-73-46(71)15-9-25(74-38-16(42(66)67)8-24(56)33(61)37(38)65)34(62)36(64)28(15)27-14(47(72)76-39)7-23(55)32(60)35(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1

InChIKey

OMQLRKHSGHBOQC-DQLQDYHGSA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)O[C@H]2[C@H]3[C@@H](COC(=O)c4cc(c(c(c4-c5c(cc(c(c5O)O)O)C(=O)O3)O)O)Oc6c(cc(c(c6O)O)O)C(=O)O)O[C@H]([C@@H]2OC(=O)c7cc(c(c(c7)O)O)O)OC(=O)c8cc(c(c(c8)O)O)O