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Oxoglycyrrhetinic acid
PHCD compound ID : 3268
Chemical Names :
Oxoglycyrrhetinic acid
Molecular Formula : C30H44O4
Molecular Weight : 468.32396
More Details :
Names & Synonyms: (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid , (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-bis(oxidanylidene)-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid , (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10,13-diketo-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
Smiles: O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O
InChi : InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1
InChi Key : InChIKey=QGWDYPREORDRIT-LPXJIFNVSA-N
PubChem ID : 111253
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 4 Ionization potential : 9.438308
Hydrogen bond donor count : 1 Electric dipole moment : 7.943
XLogP : 6.138 VDW volume : 490.268776
Molecular weight : 468.32396 HOMO-LUMO gap : 9.414000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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