Ganglioside gm2 (d18:0/20:0)

Structural Information

Molecular Formula

C₇₀H₁₂₈N₂O₂₆

SMILES

CCCCCCCCCCCCCCCCCCCC(=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)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C70H128N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(82)72-47(48(79)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-91-67-60(87)59(86)62(52(41-75)93-67)95-68-61(88)65(63(53(42-76)94-68)96-66-46(37-44(3)77)56(83)58(85)51(40-74)92-66)98-70(69(89)90)38-49(80)55(71-45(4)78)64(97-70)57(84)50(81)39-73/h46-53,55-68,73-76,79-81,83-88H,5-43H2,1-4H3,(H,71,78)(H,72,82)(H,89,90)/t46-,47+,48-,49+,50-,51-,52-,53-,55-,56-,57-,58+,59-,60-,61-,62-,63+,64?,65-,66+,67-,68+,70+/m1/s1

InChIKey

HHICAKHAJPYDIT-UKSMYEJCSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecoxy]-2-(hydroxymethyl)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-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 53481176