Ganglioside gd1a (d18:1/20:0)

Structural Information

Molecular Formula

C₈₇H₁₅₃N₃O₃₉

SMILES

CCCCCCCCCCCCCCCCCCCC(=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[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([C@H](C(O6)[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/C87H153N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(105)90-52(53(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-118-81-70(111)69(110)74(60(45-95)121-81)124-83-72(113)79(129-87(85(116)117)40-55(102)64(89-50(5)99)77(127-87)66(107)57(104)42-92)75(61(46-96)122-83)125-80-51(38-48(3)97)73(67(108)58(43-93)119-80)123-82-71(112)78(68(109)59(44-94)120-82)128-86(84(114)115)39-54(101)63(88-49(4)98)76(126-86)65(106)56(103)41-91/h34,36,51-61,63-83,91-96,100-104,106-113H,6-33,35,37-47H2,1-5H3,(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117)/b36-34+/t51-,52+,53-,54+,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75+,76?,77?,78+,79-,80+,81-,82+,83+,86+,87+/m1/s1

InChIKey

JZIQTZVBEVAAPR-ONKFWITJSA-N

Compound name

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

Related CIDs

• CID 53481074