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ScientificNameLabel
3-Glc-malonyl-Medicageinc acid
PHCD compound ID : 4714
Chemical Names :
3-Glc-malonyl-Medicageinc acid
Molecular Formula : C39H58O14
Molecular Weight : 750.382657
More Details :
Names & Synonyms:
Smiles: OC(=O)CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)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)O
InChi : InChI=1S/C39H58O14/c1-34(2)11-13-39(33(49)50)14-12-36(4)19(20(39)16-34)7-8-23-35(3)17-21(40)30(38(6,32(47)48)24(35)9-10-37(23,36)5)53-31-29(46)28(45)27(44)22(52-31)18-51-26(43)15-25(41)42/h7,20-24,27-31,40,44-46H,8-18H2,1-6H3,(H,41,42)(H,47,48)(H,49,50)/t20-,21-,22+,23+,24+,27+,28-,29+,30-,31-,35+,36+,37+,38-,39-/m0/s1
InChi Key : InChIKey=ZTPNOFMWDWYXNM-VCBYHFJTSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 3
Hydrogen bond acceptor count : 14 Ionization potential : 9.249897
Hydrogen bond donor count : 7 Electric dipole moment : 2.633
XLogP : 5.356 VDW volume : 718.841987
Molecular weight : 750.382657 HOMO-LUMO gap : 9.611000
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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