Ganglioside gd1a (d18:1/26:1(17z))

Structural Information

Molecular Formula

C₉₃H₁₆₃N₃O₃₉

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([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)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C93H163N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(111)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-76(117)75(116)80(66(51-101)127-87)130-89-78(119)85(135-93(91(122)123)46-61(108)70(95-56(5)105)83(133-93)72(113)63(110)48-98)81(67(52-102)128-89)131-86-57(44-54(3)103)79(73(114)64(49-99)125-86)129-88-77(118)84(74(115)65(50-100)126-88)134-92(90(120)121)45-60(107)69(94-55(4)104)82(132-92)71(112)62(109)47-97/h20-21,40,42,57-67,69-89,97-102,106-110,112-119H,6-19,22-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,111)(H,120,121)(H,122,123)/b21-20-,42-40+/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81+,82?,83?,84+,85-,86+,87-,88+,89+,92+,93+/m1/s1

InChIKey

TVWNDOQQVDIXCC-IDBPRDGOSA-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)-6-[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 53481082
• CID 162789341