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CHEBI:88470 - Difucosyllacto-N-hexaose a

ChEBI IDCHEBI:88470
ChEBI NameDifucosyllacto-N-hexaose a
Stars
DownloadsMolfile
FormulaC52H88N2O39
Net Charge0
Average Mass1365.251
Monoisotopic Mass1364.49642
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OC([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/8,8,7/[o21x2h][a2112h-1b_1-5_2*C][a2x22h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a122c-1b_1-5d][a2112h-1a_1-5]/1-2-3-4-5-6-7-8/a4-b1_b3-c1_b6-f1_c3-d1_d2-e1_f3-g1_f4-h1
InChIInChI=1S/C52H88N2O39/c1-12-39(87-48-23(53-14(3)61)42(29(69)20(9-59)82-48)90-52-44(34(74)28(68)19(8-58)84-52)92-49-36(76)31(71)25(65)13(2)81-49)30(70)22(86-46(12)88-40(17(64)6-56)26(66)16(63)5-55)11-80-47-24(54-15(4)62)43(91-51-38(78)33(73)35(75)45(79)93-51)41(21(10-60)85-47)89-50-37(77)32(72)27(67)18(7-57)83-50/h5,12-13,16-52,56-60,63-79H,6-11H2,1-4H3,(H,53,61)(H,54,62)/t12-,13+,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-,50-,51-,52+/m1/s1
InChIKeyOAXMVFUPLMUHGJ-JUZXSSEISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) breast milk (ENVO:02000031) PubMed (11787698)
ChEBI Ontology
Outgoing Relation(s)
Difucosyllacto-N-hexaose a (CHEBI:88470) is a oligosaccharide (CHEBI:50699)
Synonyms  Source
N-[(2R,3R,5S,6R)-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-hydroxy-5-methyl-6-{[(2R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamideHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-delta-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-GlucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-GlucoseHMDB
DFLNH aHMDB
Manual XrefsDatabases
HMDB0006622HMDB
Registry NumbersSources
CAS:125091-31-8KEGG COMPOUND
Citations