Ganglioside gd1a (d18:0/14:0)

Structural Information

Molecular Formula

C₈₁H₁₄₃N₃O₃₉

SMILES

CCCCCCCCCCCCCCC[C@H]([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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)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)CC(=O)C)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O

InChI

InChI=1S/C81H143N3O39/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-47(94)46(84-56(99)31-29-27-25-23-20-17-15-13-11-9-7-2)41-112-75-64(105)63(104)68(54(39-89)115-75)118-77-66(107)73(123-81(79(110)111)34-49(96)58(83-44(5)93)71(121-81)60(101)51(98)36-86)69(55(40-90)116-77)119-74-45(32-42(3)91)67(61(102)52(37-87)113-74)117-76-65(106)72(62(103)53(38-88)114-76)122-80(78(108)109)33-48(95)57(82-43(4)92)70(120-80)59(100)50(97)35-85/h45-55,57-77,85-90,94-98,100-107H,6-41H2,1-5H3,(H,82,92)(H,83,93)(H,84,99)(H,108,109)(H,110,111)/t45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,55-,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67-,68-,69+,70?,71?,72+,73-,74+,75-,76+,77+,80+,81+/m1/s1

InChIKey

HJEZDYOEWQUOGO-XDQOQRGSSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 53481054