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ScientificNameLabel
Sulfoglucobrassicine
PHCD compound ID : 4744
Chemical Names :
Sulfoglucobrassicine
Molecular Formula : C16H20N2O12S3
Molecular Weight : 528.017837
More Details :
Names & Synonyms: 3-[2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethyl]indole-1-sulfonic acid , 3-[2-sulfooxyimino-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]thio]ethyl]-1-indolesulfonic acid , 3-[2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid , 3-[2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-2-sulfooxyimino-ethyl]indole-1-sulfonic acid , 3-[2-sulfooximino-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]ethyl]indole-1-sulfonic acid
Smiles: OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2cn(c3c2cccc3)S(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/b17-12-/t11-,13-,14+,15-,16+/m1/s1
InChi Key : InChIKey=JZFQZINWXSEVSO-URUUWQEUSA-N
PubChem ID : 441537
Rotatable bond count : 8 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 9.152011
Hydrogen bond donor count : 6 Electric dipole moment : 4.017
XLogP : -2.629 VDW volume : 396.243856
Molecular weight : 528.017837 HOMO-LUMO gap : 8.250000
Herb list :
Refrences & Litretures:
  
751.      Journal:'Phytothérapie'      Year:'2012'      Volume:'10'      Page:'238'      DOI:'10.1007/s10298-012-0717-y'      Title:'Isatis tinctoria L. Brassicaceae : le pastel des teinturiers'
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