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ScientificNameLabel
Soyasapogenol
PHCD compound ID : 4712
Chemical Names :
Soyasapogenol
Molecular Formula : C30H50O4
Molecular Weight : 474.37091
More Details :
Names & Synonyms: (3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol , (3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,2,4a,6a,6b,9,12a-heptamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Smiles: OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H]([C@H]1O)O)(C)C)C)C)C
InChi : InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1
InChi Key : InChIKey=CDDWAYFUFNQLRZ-KJVHGCRFSA-N
PubChem ID : 12442849
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 4 Ionization potential : 9.208270
Hydrogen bond donor count : 4 Electric dipole moment : 4.512
XLogP : 7.102 VDW volume : 498.178152
Molecular weight : 474.37091 HOMO-LUMO gap : 10.426000
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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