Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc
PubChem CID: 91849644
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| Compound Synonyms | CHEBI:152784, Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc, WURCS=2.0/2,4,3/[a2122h-1b_1-5][a2112h-1b_1-5]/1-2-2-2/a4-b1_b3-c1_c3-d1, (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose |
|---|---|
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -7.9 |
| Molecular Formula | C24H42O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBHRXEIEZLFGPE-HSPKJEQVSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.818 |
| Rotatable Bond Count | 10.0 |
| Logd | -4.316 |
| Compound Name | Gal(b1-3)Gal(b1-3)Gal(b1-4)b-Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 666.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.676810199999995 |
| Inchi | InChI=1S/C24H42O21/c25-1-5-9(29)12(32)15(35)22(40-5)44-19-10(30)7(3-27)42-24(17(19)37)45-20-11(31)6(2-26)41-23(16(20)36)43-18-8(4-28)39-21(38)14(34)13(18)33/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients