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Pedalitin 6-O-diglucuronide
PHCD compound ID : 5258
Chemical Names :
Pedalitin 6-O-diglucuronide
Molecular Formula : C28H28O19
Molecular Weight : 668.122479
More Details :
Names & Synonyms:
Smiles: COc1cc2oc(cc(=O)c2c(c1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O)c1ccc(c(c1)O)O
InChi : InChI=1S/C28H28O19/c1-42-13-6-12-14(10(31)5-11(43-12)7-2-3-8(29)9(30)4-7)15(32)21(13)44-28-24(19(36)18(35)23(46-28)26(40)41)47-27-20(37)16(33)17(34)22(45-27)25(38)39/h2-6,16-20,22-24,27-30,32-37H,1H3,(H,38,39)(H,40,41)/t16-,17-,18-,19-,20+,22-,23-,24+,27-,28+/m1/s1
InChi Key : InChIKey=QPSBXRUWTJNLHJ-KHGMUMABSA-N
PubChem ID :
Rotatable bond count : 8 Rule of five : 2
Hydrogen bond acceptor count : 19 Ionization potential : 9.134668
Hydrogen bond donor count : 10 Electric dipole moment : 7.248
XLogP : -0.803 VDW volume : 549.911455
Molecular weight : 668.122479 HOMO-LUMO gap : 8.053000
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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