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ScientificNameLabel
Scutellarein 7-O-(2-O-feruloyl)-diglucuronide
PHCD compound ID : 5257
Chemical Names :
Scutellarein 7-O-(2-O-feruloyl)-diglucuronide
Molecular Formula : C37H34O21
Molecular Weight : 814.159258
More Details :
Names & Synonyms:
Smiles: COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)C(=O)O)Oc3cc4oc(cc(=O)c4c(c3O)O)c3ccc(cc3)O)O[C@H]([C@@H]([C@H]2O)O)C(=O)O)ccc1O
InChi : InChI=1S/C37H34O21/c1-52-19-10-13(2-8-16(19)39)3-9-22(41)55-32-28(46)26(44)31(35(50)51)57-37(32)58-33-29(47)27(45)30(34(48)49)56-36(33)54-21-12-20-23(25(43)24(21)42)17(40)11-18(53-20)14-4-6-15(38)7-5-14/h2-12,26-33,36-39,42-47H,1H3,(H,48,49)(H,50,51)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m1/s1
InChi Key : InChIKey=YIESBRJQNLIEBO-ZPPGLCOLSA-N
PubChem ID :
Rotatable bond count : 12 Rule of five : 3
Hydrogen bond acceptor count : 19 Ionization potential : 8.543035
Hydrogen bond donor count : 10 Electric dipole moment : 11.865
XLogP : 0.579 VDW volume : 686.717018
Molecular weight : 814.159258 HOMO-LUMO gap : 7.139000
Herb list :
Refrences & Litretures:
  
841.      Journal:'LWT - Food Science and Technology'      Year:'2011'      Volume:'44'      Page:'875'      DOI:'10.1016/j.lwt.2010.11.035'      Title:'Chemical composition, mineral content and antioxidant activity of Verbena of?cinalis L'
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