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ScientificNameLabel
3-Glc-Glc-Medicagenic acid
PHCD compound ID : 4711
Chemical Names :
3-Glc-Glc-Medicagenic acid
Molecular Formula : C42H66O16
Molecular Weight : 826.435086
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)C[C@]4([C@@H]([C@]3(C)C(=O)O)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@@H]4CC(C)(C)CC3)C(=O)O)C)C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChi : InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(44)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-31(50)29(48)27(46)23(57-34)18-55-33-30(49)28(47)26(45)22(17-43)56-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)/t20-,21+,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34+,38-,39-,40-,41+,42+/m1/s1
InChi Key : InChIKey=AFFNUXDFGIUNAF-ARSPODDZSA-N
PubChem ID :
Rotatable bond count : 8 Rule of five : 2
Hydrogen bond acceptor count : 16 Ionization potential : 9.246781
Hydrogen bond donor count : 10 Electric dipole moment : 5.001
XLogP : 3.727 VDW volume : 781.226853
Molecular weight : 826.435086 HOMO-LUMO gap : 9.791000
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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