Ganglioside gt2 (d18:1/25:0)

Structural Information

Molecular Formula

C₉₇H₁₇₀N₄O₄₂

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)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=CCCCCCCCCCCCCC)O

InChI

InChI=1S/C97H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-71(117)101-60(61(112)42-40-38-36-34-32-30-20-18-16-14-12-10-8-2)54-132-90-81(124)80(123)83(69(52-106)134-90)136-91-82(125)88(84(70(53-107)135-91)137-89-59(44-55(3)108)75(118)77(120)66(49-103)133-89)143-97(94(130)131)47-64(115)74(100-58(6)111)87(142-97)79(122)68(51-105)139-96(93(128)129)46-63(114)73(99-57(5)110)86(141-96)78(121)67(50-104)138-95(92(126)127)45-62(113)72(98-56(4)109)85(140-95)76(119)65(116)48-102/h40,42,59-70,72-91,102-107,112-116,118-125H,7-39,41,43-54H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,117)(H,126,127)(H,128,129)(H,130,131)/t59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,83-,84+,85?,86?,87?,88-,89+,90-,91+,95-,96-,97+/m1/s1

InChIKey

NRLFQIRXANZWGK-OEECYSFZSA-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)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481325
• CID 162926400