alpha-D-Glc-(1->6)-beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo (CHEBI:136360)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:136360 - α-D-Glc-(1→6)-β-D-Gal-(1→4)-(1S)-D-GaloNAc-(1→4,6)-α-D-GalN-(1→4)-[α-LD-Hep-(1→2)-α-DD-Hep-(1→2)]-α-D-GalA-(1→3)-[α-LD-Hep-(1→7)]-α-LD-Hep6PEtn-(1→3)-[β-D-Glc-(1→4)]-α-LD-Hep-(1→5)-[α-Kdo-(2→4)][β-L-Arap4N-(1→8)]-α-Kdo

ChEBI ID	CHEBI:136360
ChEBI Name	α-D-Glc-(1→6)-β-D-Gal-(1→4)-(1S)-D-GaloNAc-(1→4,6)-α-D-GalN-(1→4)-[α-LD-Hep-(1→2)-α-DD-Hep-(1→2)]-α-D-GalA-(1→3)-[α-LD-Hep-(1→7)]-α-LD-Hep6PEtn-(1→3)-[β-D-Glc-(1→4)]-α-LD-Hep-(1→5)-[α-Kdo-(2→4)][β-L-Arap4N-(1→8)]-α-Kdo
Stars
ASCII Name	alpha-D-Glc-(1->6)-beta-D-Gal-(1->4)-(1S)-D-GaloNAc-(1->4,6)-alpha-D-GalN-(1->4)-[alpha-LD-Hep-(1->2)-alpha-DD-Hep-(1->2)]-alpha-D-GalA-(1->3)-[alpha-LD-Hep-(1->7)]-alpha-LD-Hep6PEtn-(1->3)-[beta-D-Glc-(1->4)]-alpha-LD-Hep-(1->5)-[alpha-Kdo-(2->4)][beta-L-Arap4N-(1->8)]-alpha-Kdo
Definition	An oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 40 lipopolysaccharide (LPS) core region.
Last Modified	1 March 2017
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C96H163N4O81P
Net Charge	0
Average Mass	2700.281
Monoisotopic Mass	2698.84962
SMILES	[H][C@]1([C@H](NC(C)=O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O[C@]7(C(=O)O)C[C@@H](O)[C@@H](O)[C@@]([H])([C@H](O)CO)O7)C[C@](O)(C(=O)O)O[C@]6([H])[C@H](O)CO[C@H]6OC[C@H](N)[C@H](O)[C@H]6O)O[C@]([H])([C@@H](O)CO)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@]([H])([C@H](CO[C@H]5O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)OP(=O)(O)OCCN)[C@H]4O)O[C@@H]3C(=O)O)[C@H](N)[C@@H](O)[C@H]2O1
InChI	InChI=1S/C96H163N4O81P/c1-19(109)100-36(43(124)63(22(111)6-101)164-87-57(138)46(127)41(122)32(161-87)16-156-84-54(135)44(125)39(120)30(12-107)159-84)82-155-17-33-70(168-82)42(123)35(99)81(162-33)172-74-60(141)77(175-91-76(52(133)51(132)66(166-91)25(114)9-104)174-88-58(139)48(129)50(131)65(165-88)24(113)8-103)92(177-79(74)80(144)145)171-73-59(140)71(34(181-182(151,152)158-3-2-97)18-157-85-55(136)47(128)49(130)64(163-85)23(112)7-102)169-89(61(73)142)173-75-62(143)90(167-68(27(116)11-106)78(75)176-86-56(137)45(126)40(121)31(13-108)160-86)170-72-29(178-96(94(148)149)4-21(110)38(119)67(180-96)26(115)10-105)5-95(150,93(146)147)179-69(72)28(117)15-154-83-53(134)37(118)20(98)14-153-83/h20-79,81-92,101-108,110-143,150H,2-18,97-99H2,1H3,(H,100,109)(H,144,145)(H,146,147)(H,148,149)(H,151,152)/t20-,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-,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74+,75+,76-,77+,78+,79-,81+,82-,83+,84+,85-,86-,87-,88+,89+,90+,91+,92-,95+,96+/m0/s1
InChIKey	YBESPHMAOOIVTP-FOFNEZIDSA-N

ChEBI Ontology

Outgoing Relation(s)
	α-D-Glc-(1→6)-β-D-Gal-(1→4)-(1S)-D-GaloNAc-(1→4,6)-α-D-GalN-(1→4)-[α-LD-Hep-(1→2)-α-DD-Hep-(1→2)]-α-D-GalA-(1→3)-[α-LD-Hep-(1→7)]-α-LD-Hep6PEtn-(1→3)-[β-D-Glc-(1→4)]-α-LD-Hep-(1→5)-[α-Kdo-(2→4)][β-L-Arap4N-(1→8)]-α-Kdo (CHEBI:136360) is a oligosaccharide derivative (CHEBI:63563)

IUPAC Name
4-amino-4-deoxy-β-L-arabinopyranosyl-(1→8)-[3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2→4)]-[β-D-glucopyranosyl-(1→4)-[β-D-glucopyranosyl-(1→6)-β-D-galactopyranosyl-(1→4)-(1S)-2-acetamido-2-dehydro-aldehydo-D-galactosyl-(1→4,6)-2-amino-2-deoxy-α-D-galactopyranosyl-(1→4)-[L-glycero-α-D-manno-heptopyranosyl-(1→2)-D-glycero-α-D-manno-heptopyranosyl-(1→2)]-α-D-galactopyranuronosyl-(1→3)-[L-glycero-α-D-manno-heptopyranosyl-(1→7)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-α-D-manno-heptopyranosyl-(1→3)]-L-glycero-α-D-manno-heptopyranosyl-(1→5)]-3-deoxy-α-D-manno-oct-2-ulopyranosonic acid

IUPAC Name

4-amino-4-deoxy-β-L-arabinopyranosyl-(1→8)-[3-deoxy-α-D-manno-oct-2-ulopyranonosyl-(2→4)]-[β-D-glucopyranosyl-(1→4)-[β-D-glucopyranosyl-(1→6)-β-D-galactopyranosyl-(1→4)-(1S)-2-acetamido-2-dehydro-aldehydo-D-galactosyl-(1→4,6)-2-amino-2-deoxy-α-D-galactopyranosyl-(1→4)-[L-glycero-α-D-manno-heptopyranosyl-(1→2)-D-glycero-α-D-manno-heptopyranosyl-(1→2)]-α-D-galactopyranuronosyl-(1→3)-[L-glycero-α-D-manno-heptopyranosyl-(1→7)]-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-glycero-α-D-manno-heptopyranosyl-(1→3)]-L-glycero-α-D-manno-heptopyranosyl-(1→5)]-3-deoxy-α-D-manno-oct-2-ulopyranosonic acid

Synonyms	Source
β-Glc-(1→6)-β-Gal-(1→4)-(1S)-GaloNAc-(1→4,6)-α-GalN-(1→4)-[α-Hep-(1→2)-α-DD-Hep-(1→2)]-α-GalA-(1→3)-[α-Hep-(1→7)]-α-Hep6PEtn-(1→3)-[β-Glc-(1→4)]-α-Hep-(1→5)-[α-Kdo-(2→4)][β-L-Ara4N-(1→8)]-α-Kdo	ChEBI
β-D-Glcp-(1→6)-β-D-Galp-(1→4)-(1S)-GaloNAc-(1→4,6)-α-D-GalpN-(1→4)-[α-LD-Hepp-(1→2)-α-DD-Hepp-(1→2)]-α-D-GalpA-(1→3)-[α-LD-Hepp-(1→7)]-α-LD-Hepp6PEtn-(1→3)-[β-D-Glcp-(1→4)]-α-LD-Hepp-(1→5)-[α-Kdo-(2→4)][β-L-Arap4N-(1→8)]-α-Kdo	IUPAC
P. Penneri 40 LPS core oligosaccharide	ChEBI

Citations