Ganglioside gd1b (d18:0/20:0)

Structural Information

Molecular Formula

C₈₇H₁₅₅N₃O₃₉

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)O)CC(=O)C)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C87H155N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(104)90-52(53(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-118-81-72(112)70(110)75(60(45-95)121-81)124-83-73(113)79(76(61(46-96)122-83)125-80-51(38-48(3)97)74(67(107)58(43-93)119-80)123-82-71(111)69(109)66(106)57(42-92)120-82)129-87(85(116)117)40-55(102)64(89-50(5)99)78(128-87)68(108)59(44-94)126-86(84(114)115)39-54(101)63(88-49(4)98)77(127-86)65(105)56(103)41-91/h51-61,63-83,91-96,100-103,105-113H,6-47H2,1-5H3,(H,88,98)(H,89,99)(H,90,104)(H,114,115)(H,116,117)/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

OGLFEVCZXZWFIJ-ONZKZAQASA-N

Compound name

(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481089