Ganglioside gd1a (d18:1/23:0)

Structural Information

Molecular Formula

C₉₀H₁₅₉N₃O₃₉

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=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/C90H159N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-65(108)93-55(56(103)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2)50-121-84-73(114)72(113)77(63(48-98)124-84)127-86-75(116)82(132-90(88(119)120)43-58(105)67(92-53(5)102)80(130-90)69(110)60(107)45-95)78(64(49-99)125-86)128-83-54(41-51(3)100)76(70(111)61(46-96)122-83)126-85-74(115)81(71(112)62(47-97)123-85)131-89(87(117)118)42-57(104)66(91-52(4)101)79(129-89)68(109)59(106)44-94/h37,39,54-64,66-86,94-99,103-107,109-116H,6-36,38,40-50H2,1-5H3,(H,91,101)(H,92,102)(H,93,108)(H,117,118)(H,119,120)/b39-37+/t54-,55+,56-,57+,58+,59-,60-,61-,62-,63-,64-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81+,82-,83+,84-,85+,86+,89+,90+/m1/s1

InChIKey

MNTFXAGZXPYGRC-YEBNWHJXSA-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-(tricosanoylamino)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 53481077