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ScientificNameLabel
Mingjinianuronide B
PHCD compound ID : 3225
Chemical Names :
Mingjinianuronide B
Molecular Formula : C26H26O14
Molecular Weight : 562.132256
More Details :
Names & Synonyms: (2S,3S,4R,5R,6S)-3,4-dihydroxy-5-(2-methylbutanoyloxy)-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid , (2S,3S,4R,5R,6S)-3,4-dihydroxy-5-(2-methyl-1-oxobutoxy)-6-[[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-2-oxanecarboxylic acid , (2S,3S,4R,5R,6S)-3,4-dihydroxy-5-(2-methylbutanoyloxy)-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid , (2S,3S,4R,5R,6S)-6-[2-(4-hydroxyphenyl)-3,5,8-tris(oxidanyl)-4-oxidanylidene-chromen-7-yl]oxy-5-(2-methylbutanoyloxy)-3,4-bis(oxidanyl)oxane-2-carboxylic acid , (2S,3S,4R,5R,6S)-3,4-dihydroxy-5-(2-methylbutanoyloxy)-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
Smiles: CC[C@H](C(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@H]1O)O)C(=O)O)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O)C
InChi : InChI=1S/C26H26O14/c1-3-9(2)25(36)39-23-19(33)18(32)22(24(34)35)40-26(23)37-13-8-12(28)14-16(30)17(31)20(38-21(14)15(13)29)10-4-6-11(27)7-5-10/h4-9,18-19,22-23,26-29,31-33H,3H2,1-2H3,(H,34,35)/t9-,18+,19-,22+,23-,26-/m1/s1
InChi Key : InChIKey=HGZREIFDSVLLRX-LGRKBPPLSA-N
PubChem ID : 5319843
Rotatable bond count : 8 Rule of five : 2
Hydrogen bond acceptor count : 14 Ionization potential : 8.627437
Hydrogen bond donor count : 7 Electric dipole moment : 8.080
XLogP : 1.682 VDW volume : 483.724811
Molecular weight : 562.132256 HOMO-LUMO gap : 7.609000
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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