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ScientificNameLabel
3-Glc-malonyl-28-Glc-Medicagenic acid
PHCD compound ID : 4708
Chemical Names :
3-Glc-malonyl-28-Glc-Medicagenic acid
Molecular Formula : C45H68O19
Molecular Weight : 913.443305
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@H]([C@@]4(C)C(=[OH])O)O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H]([C@H]([C@H]4O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O
InChi : InChI=1S/C45H68O19/c1-40(2)11-13-45(39(59)64-37-34(56)31(53)29(51)23(18-46)61-37)14-12-42(4)20(21(45)16-40)7-8-25-41(3)17-22(47)35(44(6,38(57)58)26(41)9-10-43(25,42)5)63-36-33(55)32(54)30(52)24(62-36)19-60-28(50)15-27(48)49/h7,21-26,29-37,46-47,51-57H,8-19H2,1-6H3,(H,48,49)/t21-,22+,23-,24-,25-,26-,29-,30-,31-,32-,33-,34-,35-,36+,37+,41-,42-,43-,44+,45+/m1/s1
InChi Key : InChIKey=RGSMJXBYPZYJTM-GQMKCONCSA-N
PubChem ID :
Rotatable bond count : 12 Rule of five : 3
Hydrogen bond acceptor count : 19 Ionization potential : 9.283956
Hydrogen bond donor count : 11 Electric dipole moment : 6.856
XLogP : 0 VDW volume : 0
Molecular weight : 913.443305 HOMO-LUMO gap : 9.415000
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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