GM1-GD1a hybrid ganglioside dimer (CHEBI:142829)

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CHEBI:142829 - GM1-GD1a hybrid ganglioside dimer

ChEBI ID	CHEBI:142829
ChEBI Name	GM1-GD1a hybrid ganglioside dimer
Stars
Definition	A ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group.
Last Modified	21 December 2018
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C129H221N7O70
Net Charge	0
Average Mass	2990.166
Monoisotopic Mass	2988.39487
SMILES	[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O[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]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCC(=O)CCN[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8NC(C)=O)[C@H](O[C@]8(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@]([H])([C@H](O)[C@H](O)CO)O8)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]5CO)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChI	InChI=1S/C129H221N7O70/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-66(154)64(56-185-118-99(174)96(171)104(78(52-144)191-118)195-122-102(177)114(205-128(125(181)182)43-69(157)84(132-59(4)149)111(202-128)89(164)72(160)46-138)106(80(54-146)193-122)197-116-86(134-61(6)151)108(92(167)75(49-141)187-116)199-120-98(173)95(170)91(166)74(48-140)189-120)130-41-40-63(153)36-34-35-39-82(162)136-65(67(155)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)57-186-119-100(175)97(172)105(79(53-145)192-119)196-123-103(178)115(206-129(126(183)184)44-70(158)85(133-60(5)150)112(203-129)90(165)73(161)47-139)107(81(55-147)194-123)198-117-87(135-62(7)152)109(93(168)76(50-142)188-117)200-121-101(176)113(94(169)77(51-143)190-121)204-127(124(179)180)42-68(156)83(131-58(3)148)110(201-127)88(163)71(159)45-137/h32-33,37-38,64-81,83-123,130,137-147,154-161,163-178H,8-31,34-36,39-57H2,1-7H3,(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,152)(H,136,162)(H,179,180)(H,181,182)(H,183,184)/b37-32+,38-33+/t64-,65-,66+,67+,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,83+,84+,85+,86+,87+,88+,89+,90+,91-,92-,93-,94-,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106-,107-,108+,109+,110+,111+,112+,113-,114+,115+,116-,117-,118+,119+,120-,121-,122-,123-,127-,128-,129-/m0/s1
InChIKey	INAPYYCUKZHCAE-ILDIJVPWSA-N

ChEBI Ontology

Outgoing Relation(s)
	GM1-GD1a hybrid ganglioside dimer (CHEBI:142829) has functional parent ganglioside GM1 (CHEBI:61048)
	GM1-GD1a hybrid ganglioside dimer (CHEBI:142829) has functional parent α-NeuNAc-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-NeuNAc-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer (CHEBI:18163)
	GM1-GD1a hybrid ganglioside dimer (CHEBI:142829) is a ganglioside derivative (CHEBI:63535)

IUPAC Name
(2S,3R,4E)-2-[(8-{[(2S,3R,4E)-1-{[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-[β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]amino}-6-oxooctanoyl)amino]-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside

IUPAC Name

(2S,3R,4E)-2-[(8-{[(2S,3R,4E)-1-{[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-[β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]amino}-6-oxooctanoyl)amino]-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside

Synonyms	Source
(2S,3R,4E)-2-[(8-{[(2S,3R,4E)-1-{[α-N-acetylneuraminyl-(2→3)-[β-D-galactosyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→4)]-β-D-galactosyl-(1→4)-β-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]amino}-6-oxooctanoyl)amino]-3-hydroxyoctadec-4-en-1-yl α-N-acetylneuraminyl-(2→3)-[α-N-acetylneuraminyl-(2→3)-β-D-galactosyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→4)]-β-D-galactosyl-(1→4)-β-D-glucoside	ChEBI
G_M1-G_D1a hybrid dimer	ChEBI
GM1-GD1a	ChEBI
G_M1-G_D1a	ChEBI
(2S,3R,4E)-2-[(8-{[(2S,3R,4E)-1-{[α-N-acetylneuraminosyl-(2→3)-[β-D-galactosyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→4)]-β-D-galactosyl-(1→4)-β-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]amino}-6-oxooctanoyl)amino]-3-hydroxyoctadec-4-en-1-yl α-N-acetylneuraminosyl-(2→3)-[α-N-acetylneuraminosyl-(2→3)-β-D-galactosyl-(1→3)-N-acetyl-β-D-galactosaminyl-(1→4)]-β-D-galactosyl-(1→4)-β-D-glucoside	ChEBI

Citations