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ScientificNameLabel
Ellagitannin
PHCD compound ID : 4363
Chemical Names :
Ellagitannin , Ellagitannins
Molecular Formula : C44H32O27
Molecular Weight : 992.113096
More Details :
Names & Synonyms:
Smiles: CC(=O)C[C@]1(O)C(=O)C=C2[C@H]3[C@@]1(O)Oc1c3c(cc(c1O)O)C(=O)O[C@H]1[C@H]3[C@@H](OC2=O)[C@@H](O[C@H]1COC(=O)c1c(c2c(C(=O)O3)cc(O)c(c2O)O)c(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33+,35-,36+,42-,43-,44+/m0/s1
InChi Key : InChIKey=DVBQHEGQMJLCBQ-TXMWOEAZSA-N
PubChem ID : 101601927
Rotatable bond count : 5 Rule of five : 2
Hydrogen bond acceptor count : 27 Ionization potential : 9.089939
Hydrogen bond donor count : 13 Electric dipole moment : 6.141
XLogP : 2.353 VDW volume : 799.378601
Molecular weight : 992.113096 HOMO-LUMO gap : 7.451000
Herb list :
Refrences & Litretures:
  
646.      Journal:'J. EVOL. BIOL'      Year:'2009'      Volume:'22'      Page:'1295'      DOI:'10.1111/j.1420-9101.2009.01747.x'      Title:'Heritability, covariation and natural selection on 24 traits of common evening primrose (Oenothera biennis) from a ?eld experiment'
655.      Journal:'BioMed Research International'      Year:'2014'      Volume:''      Page:'686921'      DOI:'10.1155/2014/686921'      Title:'Pomegranate Fruit as a Rich Source of Biologically Active Compounds'
943.      Journal:'BMC Complementary and Alternative Medicine'      Year:'2017'      Volume:'17'      Page:'52'      DOI:'10.1186/s12906-017-1561-2'      Title:'Profile of bioactive compounds in Nymphaea alba L. leaves growing in Egypt: hepatoprotective, antioxidant and anti-inflammatory activity'
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