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ScientificNameLabel
Ara-Glc-Ara-Hederagenin
PHCD compound ID : 4709
Chemical Names :
Ara-Glc-Ara-Hederagenin
Molecular Formula : C46H74O17
Molecular Weight : 898.492601
More Details :
Names & Synonyms:
Smiles: OC[C@@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O
InChi : InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-39-36(31(52)25(50)20-59-39)63-38-34(55)35(32(53)26(18-47)60-38)62-37-33(54)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H,56,57)/t23-,24+,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1
InChi Key : InChIKey=DFZWOQSQIQJPQA-IMGZAWRUSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 17 Ionization potential : 9.033746
Hydrogen bond donor count : 10 Electric dipole moment : 4.815
XLogP : 3.795 VDW volume : 849.481018
Molecular weight : 898.492601 HOMO-LUMO gap : 9.873000
Herb list :
Refrences & Litretures:
  
748.      Journal:'Phytochemistry'      Year:'2002'      Volume:'59'      Page:'347'      DOI:'org/10.1016/S0031-9422(01)00432-0'      Title:'Metabolic profiling of saponins in Medicago sativa and Medicago truncatula using HPLC coupled to an electrospray ion-trap mass spectrometer'
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