EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:153303 - N-Acetylneuraminyllacto-N-neohexaose
| Formula | C51H85N3O39 |
| Net Charge | 0 |
| Average Mass | 1364.223 |
| Monoisotopic Mass | 1363.47602 |
| SMILES | CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
| WURCS | WURCS=2.0/4,7,6/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4-3-2/a4-b1_b3-c1_b6-f1_c4-d1_d6-e2_f4-g1 |
| InChI | InChI=1S/C51H85N3O39/c1-12(60)52-23-15(63)4-51(50(79)80,93-42(23)26(65)16(64)5-55)82-11-22-28(67)33(72)37(76)48(88-22)90-40-20(9-59)86-46(25(31(40)70)54-14(3)62)92-43-29(68)21(87-49(38(43)77)91-41-18(7-57)83-44(78)35(74)34(41)73)10-81-45-24(53-13(2)61)30(69)39(19(8-58)85-45)89-47-36(75)32(71)27(66)17(6-56)84-47/h15-49,55-59,63-78H,4-11H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,79,80)/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44?,45+,46-,47-,48-,49-,51+/m0/s1 |
| InChIKey | UIJXXXCOANRQRQ-RIGJRAKVSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| N-Acetylneuraminyllacto-N-neohexaose (CHEBI:153303) is a neuraminic acids (CHEBI:25508) |
| Synonyms | Source |
|---|---|
| 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose | SUBMITTER |
| NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-3)[Gal(b1-4)GlcNAc(b1-6)]Gal(b1-4)Glc | SUBMITTER |