Ganglioside gm1 (d18:0/25:0)

Structural Information

Molecular Formula

C₈₁H₁₄₈N₂O₃₁

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CC(=O)C)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)O)O)[C@@H](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C81H148N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-61(94)83-53(54(91)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)49-105-77-69(101)67(99)72(59(47-87)108-77)111-79-70(102)75(114-81(80(103)104)43-55(92)62(82-51(4)90)74(113-81)63(95)56(93)44-84)73(60(48-88)109-79)112-76-52(42-50(3)89)71(65(97)58(46-86)106-76)110-78-68(100)66(98)64(96)57(45-85)107-78/h52-60,62-79,84-88,91-93,95-102H,5-49H2,1-4H3,(H,82,90)(H,83,94)(H,103,104)/t52-,53+,54-,55+,56-,57-,58-,59-,60-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73+,74?,75-,76+,77-,78+,79+,81+/m1/s1

InChIKey

NSTGRSBQZBUCHF-PXIOBHTASA-N

Compound name

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

Related CIDs

• CID 53481163