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ScientificNameLabel
delphinidin-3-monoglucoside
PHCD compound ID : 2053
Chemical Names :
delphinidin-3-monoglucoside
Molecular Formula : C21H21Cl1O12
Molecular Weight : 465.103301
More Details :
Names & Synonyms: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;chloride , (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;chloride , (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride , (2S,3R,4S,5S,6R)-2-[5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride , (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol;chloride
Smiles: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]
InChi : InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1
InChi Key : InChIKey=ZJWIIMLSNZOCBP-BTTVDUMLSA-N
PubChem ID : 165558
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 8.936951
Hydrogen bond donor count : 9 Electric dipole moment : 6.720
XLogP : 1.009 VDW volume : 375.355581
Molecular weight : 465.103301 HOMO-LUMO gap : 8.063000
Herb list :
Refrences & Litretures:
  
243.      Journal:'Phytother. Res'      Year:'2015'      Volume:'29'      Page:'1'      DOI:'10.1002/ptr.5222'      Title:'Alhagi: A Plant Genus Rich in Bioactives for Pharmaceuticals'
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