Ganglioside gm2 (d18:1/9z-18:1)

Structural Information

Molecular Formula

C₆₇H₁₁₉N₃O₂₆

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)NC(=O)C)O[C@]4(CC([C@@H]([C@H](O4)O)NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C67H119N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(79)70-44(45(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(84)56(83)59(48(38-73)91-64)93-65-58(85)61(60(49(39-74)92-65)94-63-52(69-42(4)76)55(82)54(81)47(37-72)90-63)95-67(66(87)88)35-43(53(80)46(78)36-71)51(62(86)96-67)68-41(3)75/h19-20,31,33,43-49,51-65,71-74,77-78,80-86H,5-18,21-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,79)(H,87,88)/b20-19-,33-31+/t43?,44-,45+,46+,47+,48+,49+,51-,52+,53-,54-,55+,56+,57+,58+,59+,60-,61+,62-,63-,64+,65-,67-/m0/s1

InChIKey

NHBOQDRLDGHTFT-SIWVGYHTSA-N

Compound name

(2S,5S,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 20057333