Ganglioside gd1a (d18:1/25:0)

Structural Information

Molecular Formula

C₉₂H₁₆₃N₃O₃₉

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C92H163N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-67(110)95-57(58(105)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2)52-123-86-75(116)74(115)79(65(50-100)126-86)129-88-77(118)84(134-92(90(121)122)45-60(107)69(94-55(5)104)82(132-92)71(112)62(109)47-97)80(66(51-101)127-88)130-85-56(43-53(3)102)78(72(113)63(48-98)124-85)128-87-76(117)83(73(114)64(49-99)125-87)133-91(89(119)120)44-59(106)68(93-54(4)103)81(131-91)70(111)61(108)46-96/h39,41,56-66,68-88,96-101,105-109,111-118H,6-38,40,42-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,110)(H,119,120)(H,121,122)/b41-39+/t56-,57+,58-,59+,60+,61-,62-,63-,64-,65-,66-,68-,69-,70-,71-,72+,73+,74-,75-,76-,77-,78-,79-,80+,81?,82?,83+,84-,85+,86-,87+,88+,91+,92+/m1/s1

InChIKey

VNOGEKBIJNCOGZ-JHZRFPHGSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 53481080