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CHEBI:156248 - E. coli strain O157 LPS core oligosaccharide R1

ChEBI IDCHEBI:156248
ChEBI NameE. coli strain O157 LPS core oligosaccharide R1
Stars
ASCII NameE. coli strain O157 LPS core oligosaccharide R1
DefinitionA branched ten-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, one 4-phospho-D-glycero-α-D-manno-heptose residue, one L-glycero-α-D-manno-heptose residue, one 4-phospho-L-glycero-α-D-manno-heptose residue and two Kdo residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain O157.
Last Modified27 July 2020
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC67H114O64P2
Net Charge0
Average Mass2005.533
Monoisotopic Mass2004.51411
SMILES[H][C@]1([C@H](O)CO)O[C@@](O[C@@H]2C[C@](O)(C(=O)O)O[C@]([H])([C@H](O)CO)[C@@H]2O[C@H]2O[C@]([H])([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O[C@@H]3O[C@]([H])([C@H](O)CO[C@H]4O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](OP(=O)(O)O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C67H114O64P2/c68-3-14(78)42-35(93)33(91)36(94)56(117-42)111-12-18(82)45-54(131-133(108,109)110)51(41(99)61(119-45)124-50-40(98)60(118-44(16(80)5-70)53(50)130-132(105,106)107)120-47-19(2-66(104,64(100)101)128-46(47)17(81)6-71)127-67(65(102)103)1-13(77)25(83)43(129-67)15(79)4-69)123-59-39(97)48(29(87)23(10-75)114-59)121-63-55(49(30(88)24(11-76)116-63)122-57-37(95)31(89)26(84)20(7-72)112-57)126-62-52(34(92)28(86)22(9-74)115-62)125-58-38(96)32(90)27(85)21(8-73)113-58/h13-63,68-99,104H,1-12H2,(H,100,101)(H,102,103)(H2,105,106,107)(H2,108,109,110)/t13-,14+,15-,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-,53-,54-,55-,56+,57+,58-,59-,60-,61+,62-,63-,66-,67-/m1/s1
InChIKeyDOFFBOQYBHAFST-CIFWIKEZSA-N
ChEBI Ontology
Outgoing Relation(s)
E. coli strain O157 LPS core oligosaccharide R1 (CHEBI:156248) is a oligosaccharide phosphate (CHEBI:16916)
IUPAC Name 
3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2→4)-[α-D-galactopyranosyl-(1→2)-α-D-galactopyranosyl-(1→2)-[β-D-glucopyranosyl-(1→3)]-α-D-glucopyranosyl-(1→3)-α-D-glucopyranosyl-(1→3)-[L-glycero-α-D-manno-heptopyranosyl-(1→7)]-4-O-phosphono-D-glycero-β-D-manno-heptopyranosyl-(1→3)-4-O-phosphono-L-glycero-α-D-manno-heptopyranosyl-(1→5)]-3-deoxy-α-D-manno-oct-2-ulopyranosonic acid
Synonyms  Source
α-D-Gal-(1→2)-α-D-Gal-(1→2)-[β-D-Glc-(1→3)]-α-D-Glc-(1→3)-α-D-Glc-(1→3)-[L-α-D-Hep-(1→7)]-D-α-D-Hep4P-(1→3)-L-α-D-Hep-(1→5)-[α-Kdo-(2→4)]-α-KdoChEBI
α-D-Galp-(1→2)-α-D-Galp-(1→2)-[β-D-Glcp-(1→3)]-α-D-Glcp-(1→3)-α-D-Glcp-(1→3)-[L-α-D-Hepp-(1→7)]-D-α-D-Hepp4P-(1→3)-L-α-D-Hepp-(1→5)-[α-Kdop-(2→4)]-α-KdopChEBI
Galα1-2Galα1-2(Glcβ1-3)Glcα1-3Glcα1-3(LDHepα1-7)DDHep4Pβ1-3LDHep4Pα1-5(Kdoα2-4)KdoαChEBI
3-deoxy-α-D-manno-oct-2-ulonosyl-(2→4)-[α-D-galactosyl-(1→2)-α-D-galactosyl-(1→2)-[β-D-glucosyl-(1→3)]-α-D-glucosyl-(1→3)-α-D-glucosyl-(1→3)-[L-glycero-α-D-manno-heptosyl-(1→7)]-4-O-phosphono-D-glycero-β-D-manno-heptosyl-(1→3)-4-O-phosphono-L-glycero-α-D-manno-heptosyl-(1→5)]-3-deoxy-α-D-manno-oct-2-ulosonic acidChEBI
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