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ScientificNameLabel
Cerebroside
PHCD compound ID : 4459
Chemical Names :
Cerebroside
Molecular Formula : C41H77N1O9
Molecular Weight : 727.559833
More Details :
Names & Synonyms: (2R)-2-hydroxy-N-[(1S,2R,3E,7E)-2-hydroxy-8-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]hexadecanamide , (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]octadeca-4,8-dien-2-yl]hexadecanamide , (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide , (2R)-N-[(2S,3R,4E,8E)-1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-9-methyl-3-oxidanyl-octadeca-4,8-dien-2-yl]-2-oxidanyl-hexadecanamide , (2R)-2-hydroxy-N-[(1S,2R,3E,7E)-2-hydroxy-8-methyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]heptadeca-3,7-dienyl]palmitamide
Smiles: CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChi : InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1
InChi Key : InChIKey=YBSQGNFRWZKFMJ-FRJHFHMPSA-N
PubChem ID : 11498616
Rotatable bond count : 33 Rule of five : 3
Hydrogen bond acceptor count : 10 Ionization potential : 9.309064
Hydrogen bond donor count : 7 Electric dipole moment : 4.263
XLogP : 11.407 VDW volume : 787.534794
Molecular weight : 727.559833 HOMO-LUMO gap : 10.120000
Herb list :
Refrences & Litretures:
  
658.      Journal:'Journal of Ethnopharmacology'      Year:'2007'      Volume:'109'      Page:'177'      DOI:'10.1016/j.jep.2006.09.006'      Title:'Punica granatum (pomegranate) and its potential for prevention and treatment of in?ammation and cancer'
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