lacto-N-tetraose
PubChem CID: 440993
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| Compound Synonyms | Lacto-N-tetraose, 14116-68-8, r-Lactotetraose-HSA, CHEBI:30248, beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc, Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc, N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide, DTXSID10331554, beta-Gal1,3-beta-GlcNAc1,3-beta-Gal1,4-Glc, D-Glucose, O-beta-D-galactopyranosyl-(1-->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-->3)-O-beta-D-galactopyranosyl-(1-->4)-, LNT, Gal-beta-(1,3)-GlcNAc-beta-(1,3)-Gal-beta-(1,4)-Glc, beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-D-glucopyranose, LC4, N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide, Gal-b-1,3-GlcNAc-b-1,3-Gal-b-1,4-Glc, LNT, N-((2S,3R,4R,5S,6R)-2-(((2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(((2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy)oxan-4-yl)oxy)-5-hydroxy-6-(hydroxymethyl)-4-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-3-yl)acetamide, WURCS=2.0/3,4,3/(a2122h-1x_1-5)(a2112h-1b_1-5)(a2122h-1b_1-5_2*NCC/3=O)/1-2-3-2/a4-b1_b3-c1_c3-d1, WURCS=2.0/3,4,3/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-2/a4-b1_b3-c1_c3-d1, Epitope ID:142076, C06371, Lacto-N-tetraose - 90%, SCHEMBL19130165, DTXCID60282648, AXQLFFDZXPOFPO-FSGZUBPKSA-N, O-beta-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-D-glucose, MSK001236, AKOS024418726, OL05683, DA-54765, GAL?1-3GLCNAC?1-3GAL?1-4GLC, OL162665, Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc, Lacto-N-tetraose - mixture with Lacto-N-neotetraose, Q27104118, F_FULL_31000000000000_GS_6331_c3, LNT, Lacto-N-tetraose, Gal-b-1,3-GlcNAc-b-1,3-Gal-b-1,4-Glc |
|---|---|
| Topological Polar Surface Area | 357.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -7.9 |
| Molecular Formula | C26H45NO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXQLFFDZXPOFPO-FSGZUBPKSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -0.47 |
| Rotatable Bond Count | 11.0 |
| Logd | -3.924 |
| Compound Name | lacto-N-tetraose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 707.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 707.248 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 707.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.2803815999999975 |
| Inchi | InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients