GD1a-GD1a dimer (CHEBI:142828)

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CHEBI:142828 - GD1a-GD1a dimer

ChEBI ID	CHEBI:142828
ChEBI Name	GD1a-GD1a dimer
Stars
Definition	A ganglioside derivative derived from two GD1a skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group.
Last Modified	21 December 2018
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C140H238N8O78
Net Charge	0
Average Mass	3281.422
Monoisotopic Mass	3279.49029
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](NCCC(=O)CCCCC(=O)N[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@]%10(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@]([H])([C@H](O)[C@H](O)CO)O%10)[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/C140H238N8O78/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-38-70(168)68(59-203-127-105(189)103(187)111(84(55-157)209-127)213-131-109(193)123(225-139(135(199)200)45-74(172)91(144-63(5)163)119(221-139)97(181)78(176)49-151)113(86(57-159)211-131)215-125-93(146-65(7)165)115(99(183)80(51-153)205-125)217-129-107(191)121(101(185)82(53-155)207-129)223-137(133(195)196)43-72(170)89(142-61(3)161)117(219-137)95(179)76(174)47-149)141-42-41-67(167)37-35-36-40-88(178)148-69(71(169)39-34-32-30-28-26-24-22-20-18-16-14-12-10-2)60-204-128-106(190)104(188)112(85(56-158)210-128)214-132-110(194)124(226-140(136(201)202)46-75(173)92(145-64(6)164)120(222-140)98(182)79(177)50-152)114(87(58-160)212-132)216-126-94(147-66(8)166)116(100(184)81(52-154)206-126)218-130-108(192)122(102(186)83(54-156)208-130)224-138(134(197)198)44-73(171)90(143-62(4)162)118(220-138)96(180)77(175)48-150/h33-34,38-39,68-87,89-132,141,149-160,168-177,179-194H,9-32,35-37,40-60H2,1-8H3,(H,142,161)(H,143,162)(H,144,163)(H,145,164)(H,146,165)(H,147,166)(H,148,178)(H,195,196)(H,197,198)(H,199,200)(H,201,202)/b38-33+,39-34+/t68-,69-,70+,71+,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,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+,124+,125-,126-,127+,128+,129-,130-,131-,132-,137-,138-,139-,140-/m0/s1
InChIKey	AAPNSPGFELFOKQ-UAHPWHFSSA-N

ChEBI Ontology

Outgoing Relation(s)
	GD1a-GD1a dimer (CHEBI:142828) 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)
	GD1a-GD1a dimer (CHEBI:142828) 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)-[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}-3,8-dioxooctyl)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)-[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}-3,8-dioxooctyl)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-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-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]amino}-3,8-dioxooctyl)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
(2S,3R,4E)-2-[(8-{[(2S,3R,4E)-1-{[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-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]amino}-3,8-dioxooctyl)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
GD1a-GD1a	ChEBI
G_D1a-G_D1a	ChEBI
G_D1a-G_D1a dimer	ChEBI

Citations