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ScientificNameLabel
2-hydroxymethylanthraquinone 3-glucoside
PHCD compound ID : 2870
Chemical Names :
2-hydroxymethylanthraquinone 3-glucoside
Molecular Formula : C21H20O9
Molecular Weight : 416.110732
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](Oc2cc3C(=O)c4ccccc4C(=O)c3cc2CO)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C21H20O9/c22-7-9-5-12-13(17(25)11-4-2-1-3-10(11)16(12)24)6-14(9)29-21-20(28)19(27)18(26)15(8-23)30-21/h1-6,15,18-23,26-28H,7-8H2/t15-,18-,19+,20-,21-/m1/s1
InChi Key : InChIKey=BSYSQCIGSQBEKF-CMWLGVBASA-N
PubChem ID :
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 9.607975
Hydrogen bond donor count : 5 Electric dipole moment : 4.481
XLogP : -1.453 VDW volume : 358.566672
Molecular weight : 416.110732 HOMO-LUMO gap : 7.971000
Herb list :
Refrences & Litretures:
  
360.      Journal:'Int J Adv Biol Biom Res'      Year:'2013'      Volume:'1'      Page:'1315'      DOI:''      Title:'Rubia tinctorum L. (Rubiaceae) or Madder as one of the living color to dyeing wool'
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