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Substance Name: Dehydrogeraniin
RN: 81967-70-6
InChIKey: GLTPIQXHYZOBOI-MSBKIYRASA-N

Molecular Formula

  • C41-H28-O28

Molecular Weight

  • 968.6442
 
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Names and Synonyms

Results Name

  • Dehydrogeraniin

Synonym

  • Dehydrogeraniin

Systematic Name

  • beta-D-Glucopyranose, cyclic 2-7:4-:3-7':6-5'-bis((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)

Registry Numbers

CAS Registry Number

  • 81967-70-6

System Generated Number

  • 0081967706

Structure Descriptors

InChI

1S/C41H28O28/c42-13-1-8(2-14(43)24(13)48)32(51)67-37-31-30-27(64-36(55)12-6-19(47)41(61)39(58,59)23(12)21-10(35(54)66-31)4-16(45)26(50)29(21)69-41)17(63-37)7-62-33(52)11-5-18(46)40(60)38(56,57)22(11)20-9(34(53)65-30)3-15(44)25(49)28(20)68-40/h1-6,17,22-23,27,30-31,37,42-45,48-50,56-61H,7H2/t17-,22+,23+,27-,30+,31?,37+,40+,41+/m1/s1

InChIKey

GLTPIQXHYZOBOI-MSBKIYRASA-N

Smiles

c1c(cc(c(c1O)O)O)C(=O)O[C@H]2C3[C@@H]4[C@@H]([C@H](O2)COC(=O)C5=CC(=O)[C@]6(C([C@@H]5c7c(cc(c(c7O6)O)O)C(=O)O4)(O)O)O)OC(=O)C8=CC(=O)[C@]9(C([C@@H]8c1c(cc(c(c1O9)O)O)C(=O)O3)(O)O)O