Ganglioside x1

Structural Information

Molecular Formula

C₈₉H₁₅₇N₅O₄₁

SMILES

CCCCCCCCCCCCCCCCCC(=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)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C89H157N5O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(109)94-50(51(106)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-122-85-72(117)71(116)75(57(42-99)126-85)129-86-73(118)80(76(58(43-100)127-86)130-82-62(91-47(4)103)69(114)66(111)54(39-96)123-82)133-84-64(93-49(6)105)78(68(113)56(41-98)125-84)132-87-74(119)81(77(59(44-101)128-87)131-83-63(92-48(5)104)70(115)67(112)55(40-97)124-83)135-89(88(120)121)37-52(107)61(90-46(3)102)79(134-89)65(110)53(108)38-95/h33,35,50-59,61-87,95-101,106-108,110-119H,7-32,34,36-45H2,1-6H3,(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,109)(H,120,121)/b35-33+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78+,79+,80+,81+,82-,83-,84-,85+,86-,87-,89-/m0/s1

InChIKey

DCDUFQXTYNEZMU-GAVVVKQLSA-N

Compound name

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

Related CIDs

• CID 51041863