Geraniin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 115
Total Number of Articles : 41
PubChem 168313271
Molecular Formula

C41H28O27

SMILES

C1[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

InChI

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/t18-,23?,30-,32+,33-,39+,41?/m0/s1

synonyms
  • Geraniin
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Properties
Property Value
MW 952.6 g/mol
HBD 14
HBA 27
Rotatable Bond Count 3
Exact Mass 952.08179561 g/mol
Monoisotopic Mass 952.08179561 g/mol
Heavy Atom Count 68
Isotope Atom Count 0
Atom Stereo Count 7
Covalent Unit Count 1
Complexity 2080
xlogp -0.6
Topological Polar Surface Area 450