Ganglioside gd2 (d18:1/22:0)

Structural Information

Molecular Formula

C₈₂H₁₄₆N₄O₃₄

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=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)NC(=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](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C82H146N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(99)86-51(52(95)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-111-77-69(105)68(104)71(58(45-90)113-77)115-78-70(106)75(72(59(46-91)114-78)116-76-63(85-50(5)94)67(103)65(101)56(43-88)112-76)120-82(80(109)110)41-54(97)62(84-49(4)93)74(119-82)66(102)57(44-89)117-81(79(107)108)40-53(96)61(83-48(3)92)73(118-81)64(100)55(98)42-87/h36,38,51-59,61-78,87-91,95-98,100-106H,6-35,37,39-47H2,1-5H3,(H,83,92)(H,84,93)(H,85,94)(H,86,99)(H,107,108)(H,109,110)/b38-36+/t51-,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+,78-,81+,82-/m0/s1

InChIKey

VFVUMOKIAXYQDI-RXHGTRNZSA-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)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enoxy]-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 22833640
• CID 162809987