Ganglioside gm1 (d18:1/26:1(17z)))

Structural Information

Molecular Formula

C₈₁H₁₄₅N₃O₃₁

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([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)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C81H145N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h19-20,39,41,52-59,61-79,85-89,92-94,96-103H,5-18,21-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/b20-19-,41-39+/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63-,64-,65-,66-,67+,68+,69?,70+,71+,72-,73+,74?,75+,76-,77+,78-,79-,81-/m0/s1

InChIKey

LWKAIUDCOYXKLE-WCAQUBLLSA-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)-6-[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 20057301
• CID 162801575