Ganglioside gd2 (d18:0/24:0)

Structural Information

Molecular Formula

C₈₅H₁₅₃N₃O₃₄

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=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/C85H153N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(101)88-55(56(97)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-113-80-72(107)71(106)74(62(48-92)115-80)117-81-73(108)78(75(63(49-93)116-81)118-79-54(42-51(3)94)67(102)69(104)60(46-90)114-79)122-85(83(111)112)44-58(99)66(87-53(5)96)77(121-85)70(105)61(47-91)119-84(82(109)110)43-57(98)65(86-52(4)95)76(120-84)68(103)59(100)45-89/h54-63,65-81,89-93,97-100,102-108H,6-50H2,1-5H3,(H,86,95)(H,87,96)(H,88,101)(H,109,110)(H,111,112)/t54-,55+,56-,57+,58+,59-,60-,61-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76?,77?,78-,79+,80-,81+,84-,85+/m1/s1

InChIKey

AVYYSFSZKOCTSZ-XFWPPVQYSA-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-(tetracosanoylamino)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 53481123