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ScientificNameLabel
Rha-Gal-GlcA-Soyasapogenol E
PHCD compound ID : 4715
Chemical Names :
Rha-Gal-GlcA-Soyasapogenol E
Molecular Formula : C48H76O18
Molecular Weight : 940.503166
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)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=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,40+,41+,42-,44-,45+,46-,47-,48-/m1/s1
InChi Key : InChIKey=CROUPKILZUPLQA-QFTSSMCSSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 18 Ionization potential : 9.379985
Hydrogen bond donor count : 10 Electric dipole moment : 9.970
XLogP : 3.978 VDW volume : 890.226756
Molecular weight : 940.503166 HOMO-LUMO gap : 9.432000
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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