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ScientificNameLabel
Trigalloyllevoglucosan I
PHCD compound ID : 3193
Chemical Names :
Trigalloyllevoglucosan I
Molecular Formula : C27H22O17
Molecular Weight : 618.085699
More Details :
Names & Synonyms:
Smiles: O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2ccc(c(c2O)O)O)[C@H]2CO[C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O2
InChi : InChI=1S/C27H22O17/c28-11-2-1-10(17(33)20(11)36)26(39)42-21-16-7-40-27(41-16)23(44-25(38)9-5-14(31)19(35)15(32)6-9)22(21)43-24(37)8-3-12(29)18(34)13(30)4-8/h1-6,16,21-23,27-36H,7H2/t16-,21+,22-,23-,27-/m1/s1
InChi Key : InChIKey=NCUCEOMUYPSHHU-CLILJYSLSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 1
Hydrogen bond acceptor count : 8 Ionization potential : 9.250040
Hydrogen bond donor count : 9 Electric dipole moment : 3.321
XLogP : 1.054 VDW volume : 498.8621
Molecular weight : 618.085699 HOMO-LUMO gap : 8.351000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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