Ganglioside gd2 (d18:0/26:0)

Structural Information

Molecular Formula

C₈₇H₁₅₇N₃O₃₄

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C87H157N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(103)90-57(58(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-115-82-74(109)73(108)76(64(50-94)117-82)119-83-75(110)80(77(65(51-95)118-83)120-81-56(44-53(3)96)69(104)71(106)62(48-92)116-81)124-87(85(113)114)46-60(101)68(89-55(5)98)79(123-87)72(107)63(49-93)121-86(84(111)112)45-59(100)67(88-54(4)97)78(122-86)70(105)61(102)47-91/h56-65,67-83,91-95,99-102,104-110H,6-52H2,1-5H3,(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t56-,57+,58-,59+,60+,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78?,79?,80-,81+,82-,83+,86-,87+/m1/s1

InChIKey

KQSXEBVKLJNYAJ-BNLXEGNASA-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)-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-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecoxy]-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 53481126