Ganglioside gd2 (d18:0/20:0)

Structural Information

Molecular Formula

C₈₁H₁₄₅N₃O₃₄

SMILES

CCCCCCCCCCCCCCCCCCCC(=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)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/C81H145N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(97)84-51(52(93)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-109-76-68(103)67(102)70(58(44-88)111-76)113-77-69(104)74(71(59(45-89)112-77)114-75-50(38-47(3)90)63(98)65(100)56(42-86)110-75)118-81(79(107)108)40-54(95)62(83-49(5)92)73(117-81)66(101)57(43-87)115-80(78(105)106)39-53(94)61(82-48(4)91)72(116-80)64(99)55(96)41-85/h50-59,61-77,85-89,93-96,98-104H,6-46H2,1-5H3,(H,82,91)(H,83,92)(H,84,97)(H,105,106)(H,107,108)/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+,80-,81+/m1/s1

InChIKey

QIQWEXHGZGTMKA-TZGOIINRSA-N

Compound name

(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-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecoxy]-2-(hydroxymethyl)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 53481119