Ganglioside gm1 (d18:1/25:0)

Structural Information

Molecular Formula

C₈₀H₁₄₅N₃O₃₁

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([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)NC(=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](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C80H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-59(94)83-51(52(91)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)48-105-76-68(101)66(99)70(57(46-87)108-76)110-78-69(102)74(114-80(79(103)104)42-53(92)60(81-49(3)89)73(113-80)62(95)54(93)43-84)71(58(47-88)109-78)111-75-61(82-50(4)90)72(64(97)56(45-86)106-75)112-77-67(100)65(98)63(96)55(44-85)107-77/h38,40,51-58,60-78,84-88,91-93,95-102H,5-37,39,41-48H2,1-4H3,(H,81,89)(H,82,90)(H,83,94)(H,103,104)/b40-38+/t51-,52+,53-,54-,55+,56+,57+,58+,60+,61+,62-,63-,64-,65-,66+,67+,68?,69+,70+,71-,72+,73?,74+,75-,76+,77-,78-,80-/m0/s1

InChIKey

CCGHVWKRRBLSGJ-OHTMIQAHSA-N

Compound name

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

Related CIDs

• CID 22833613
• CID 162809026