Ganglioside gm2 (d18:1/22:1(13z))

Structural Information

Molecular Formula

C₇₂H₁₂₈N₂O₂₆

SMILES

CCCCCCCCCCCCC/C=C/[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)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)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C72H128N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(84)74-49(50(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-93-69-62(89)61(88)64(54(43-77)95-69)97-70-63(90)67(65(55(44-78)96-70)98-68-48(39-46(3)79)58(85)60(87)53(42-76)94-68)100-72(71(91)92)40-51(82)57(73-47(4)80)66(99-72)59(86)52(83)41-75/h19-20,35,37,48-55,57-70,75-78,81-83,85-90H,5-18,21-34,36,38-45H2,1-4H3,(H,73,80)(H,74,84)(H,91,92)/b20-19-,37-35+/t48-,49+,50-,51+,52-,53-,54-,55-,57-,58-,59-,60+,61-,62-,63-,64-,65+,66?,67-,68+,69-,70+,72+/m1/s1

InChIKey

ALHHPRFACCFRKW-WTNIJDKASA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[[(Z)-docos-13-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-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 53481187
• CID 162994083