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Gal(b1-6)Gal(a1-6)Gal(b1-6)Glc(a1-2b)Fruf

PubChem CID: 11968300

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Topological Polar Surface Area 427.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1220.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name (2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -10.1
Molecular Formula C30H52O26
Prediction Swissadme 0.0
Inchi Key FLUADVWHMHPUCG-RWYOBCQPSA-N
Fcsp3 1.0
Logs -0.679
Rotatable Bond Count 14.0
Logd -4.583
Compound Name Gal(b1-6)Gal(a1-6)Gal(b1-6)Glc(a1-2b)Fruf
Prediction Hob Swissadme 0.0
Exact Mass 828.275
Formal Charge 0.0
Monoisotopic Mass 828.275
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 828.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 24.0
Total Bond Stereocenter Count 0.0
Esol 2.3341359999999924
Inchi InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26-,27+,28-,29-,30+/m1/s1
Smiles C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
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