Ganglioside gd2 (d18:0/23:0)

Structural Information

Molecular Formula

C₈₄H₁₅₁N₃O₃₄

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)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/C84H151N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(100)87-54(55(96)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2)49-112-79-71(106)70(105)73(61(47-91)114-79)116-80-72(107)77(74(62(48-92)115-80)117-78-53(41-50(3)93)66(101)68(103)59(45-89)113-78)121-84(82(110)111)43-57(98)65(86-52(5)95)76(120-84)69(104)60(46-90)118-83(81(108)109)42-56(97)64(85-51(4)94)75(119-83)67(102)58(99)44-88/h53-62,64-80,88-92,96-99,101-107H,6-49H2,1-5H3,(H,85,94)(H,86,95)(H,87,100)(H,108,109)(H,110,111)/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74+,75?,76?,77-,78+,79-,80+,83-,84+/m1/s1

InChIKey

KMLLVIAMZIRWBE-NYOUZISTSA-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-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 53481122