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Substance Name: Geraniin
RN: 60976-49-0
InChIKey: JQQBXPCJFAKSPG-UHFFFAOYSA-N

Note

  • In various plants.

Molecular Formula

  • C41-H28-O27

Molecular Weight

  • 952.645
 
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Names and Synonyms

Name of Substance

  • Geraniin

Synonym

  • Geraniin

Systematic Names

  • beta-D-Glucopyranose, 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) cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
  • beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), cyclic 2-2:4-1-ester with 2-(2-carboxy-4,5,6-trioxo-2-cyclohexen-1-yl)-3,4,5-trihydroxybenzoic acid

Registry Numbers

CAS Registry Number

  • 60976-49-0

System Generated Number

  • 0060976490

Structure Descriptors

InChI

1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2

InChIKey

JQQBXPCJFAKSPG-UHFFFAOYSA-N

Smiles

C1(O[C@@H]2[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c4c(cc(c(c4O)O)O)C(O[C@@H]2[C@@H](OC(=O)c2c4[C@@H]5C([C@@](Oc4c(O)c(O)c2)(C(=O)C=C15)O)(O)O)[C@@H](O3)OC(=O)c1cc(c(c(c1)O)O)O)=O)=O