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Proanthocynidin B1
PHCD compound ID : 1591
Chemical Names :
Proanthocynidin B1
Molecular Formula : C30H26O12
Molecular Weight : 578.142426
More Details :
Names & Synonyms: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol , (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol , (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol , (2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-8-[(2R,3R,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol , (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-triol
Smiles: Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
InChi : InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
InChi Key : InChIKey=XFZJEEAOWLFHDH-UKWJTHFESA-N
PubChem ID : 11250133
Rotatable bond count : 3 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 8.785804
Hydrogen bond donor count : 10 Electric dipole moment : 8.024
XLogP : 1.127 VDW volume : 483.542461
Molecular weight : 578.142426 HOMO-LUMO gap : 8.377000
Herb list :
Refrences & Litretures:
  
175.      Journal:'Zeb SpringerPlus'      Year:'2015'      Volume:'4'      Page:'714'      DOI:'10.1186/s40064-015-1514-5'      Title:'Phenolic profile and antioxidant potential of wild watercress (Nasturtium officinale L.)'
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