Cas no 58213-36-8 (3-O-(Glucosylglucoside)-Delphinidin)

3-O-(Glucosylglucoside)-Delphinidin structure
58213-36-8 structure
Product Name:3-O-(Glucosylglucoside)-Delphinidin
CAS No:58213-36-8
MF:C27H31O17
MW:627.524850130081
CID:2022114
PubChem ID:5316496
Update Time:2025-04-21

3-O-(Glucosylglucoside)-Delphinidin Chemical and Physical Properties

Names and Identifiers

    • 3-O-(Glucosylglucoside)-Delphinidin
    • delphinidin 3-gentiobioside
    • Delphinidin-3-diglucoside
    • Delphinidin-3-gentobiosid
    • 3,3',4',5,5',7-Hexahydroxyflavylium(1+)
    • 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium
    • 3-O-[Glucosyl-(1->?)-glucoside]
    • DTXSID001341532
    • Delphinidin 3-O-glucosyl-glucoside
    • Delphinidin 3-glucosylglucoside
    • Inchi: 1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
    • InChI Key: WIIMVXRNTVGXEQ-LCENJUANSA-O
    • SMILES: O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)OC1=CC2C(=CC(=CC=2[O+]=C1C1C=C(C(=C(C=1)O)O)O)O)O

Computed Properties

  • Exact Mass: 627.15612452g/mol
  • Monoisotopic Mass: 627.15612452g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 7
  • Complexity: 919
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 281?2
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