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ScientificNameLabel
digalloyl-HHDP-glucose
PHCD compound ID : 4358
Chemical Names :
digalloyl-HHDP-glucose
Molecular Formula : C34H26O22
Molecular Weight : 786.091572
More Details :
Names & Synonyms:
Smiles: O[C@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27+,28-,29+,34+/m0/s1
InChi Key : InChIKey=NLDMNSXOCDLTTB-BCMOAQGVSA-N
PubChem ID : 471120
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 22 Ionization potential : 9.206903
Hydrogen bond donor count : 13 Electric dipole moment : 11.690
XLogP : 3.477 VDW volume : 630.082832
Molecular weight : 786.091572 HOMO-LUMO gap : 7.768000
Herb list :
Refrences & Litretures:
  
645.      Journal:'J. Agric. Food Chem'      Year:'2013'      Volume:'61'      Page:'801'      DOI:'10.1021/jf304002h'      Title:'Chemical Composition, Antioxidative and Anti-In?ammatory Activity of Extracts Prepared from Aerial Parts of Oenothera biennis L. and Oenothera paradoxa Hudziok Obtained after Seeds Cultivation'
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