Ganglioside gt2 (d18:1/16:0)

Structural Information

Molecular Formula

C₈₈H₁₅₂N₄O₄₂

SMILES

CCCCCCCCCCCCCCCC(=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)CC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C88H152N4O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-52(103)51(92-62(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-123-81-72(115)71(114)74(60(43-97)125-81)127-82-73(116)79(75(61(44-98)126-82)128-80-50(35-46(3)99)66(109)68(111)57(40-94)124-80)134-88(85(121)122)38-55(106)65(91-49(6)102)78(133-88)70(113)59(42-96)130-87(84(119)120)37-54(105)64(90-48(5)101)77(132-87)69(112)58(41-95)129-86(83(117)118)36-53(104)63(89-47(4)100)76(131-86)67(110)56(107)39-93/h31,33,50-61,63-82,93-98,103-107,109-116H,7-30,32,34-45H2,1-6H3,(H,89,100)(H,90,101)(H,91,102)(H,92,108)(H,117,118)(H,119,120)(H,121,122)/b33-31+/t50-,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75+,76?,77?,78?,79-,80+,81-,82+,86-,87-,88+/m1/s1

InChIKey

GWXCWXJFJNAEPC-IRAMQKHQSA-N

Compound name

(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481315