Ganglioside gt2 (d18:0/23:0)

Structural Information

Molecular Formula

C₉₅H₁₆₈N₄O₄₂

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)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](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C95H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(115)99-58(59(110)40-38-36-34-32-30-28-20-18-16-14-12-10-8-2)52-130-88-79(122)78(121)81(67(50-104)132-88)134-89-80(123)86(82(68(51-105)133-89)135-87-57(42-53(3)106)73(116)75(118)64(47-101)131-87)141-95(92(128)129)45-62(113)72(98-56(6)109)85(140-95)77(120)66(49-103)137-94(91(126)127)44-61(112)71(97-55(5)108)84(139-94)76(119)65(48-102)136-93(90(124)125)43-60(111)70(96-54(4)107)83(138-93)74(117)63(114)46-100/h57-68,70-89,100-105,110-114,116-123H,7-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,115)(H,124,125)(H,126,127)(H,128,129)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74-,75+,76-,77-,78-,79-,80-,81-,82+,83?,84?,85?,86-,87+,88-,89+,93-,94-,95+/m1/s1

InChIKey

NQKAPANTZYMMJG-JKNXPPOTSA-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-(tricosanoylamino)octadecoxy]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 53481307