Ganglioside gd1b (d18:0/22:1(13z))

Structural Information

Molecular Formula

C₈₉H₁₅₇N₃O₃₉

SMILES

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

InChI

InChI=1S/C89H157N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(106)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-74(114)72(112)77(62(47-97)123-83)126-85-75(115)81(78(63(48-98)124-85)127-82-53(40-50(3)99)76(69(109)60(45-95)121-82)125-84-73(113)71(111)68(108)59(44-94)122-84)131-89(87(118)119)42-57(104)66(91-52(5)101)80(130-89)70(110)61(46-96)128-88(86(116)117)41-56(103)65(90-51(4)100)79(129-88)67(107)58(105)43-93/h20-21,53-63,65-85,93-98,102-105,107-115H,6-19,22-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,106)(H,116,117)(H,118,119)/b21-20-/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68+,69+,70-,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81-,82+,83-,84+,85+,88-,89+/m1/s1

InChIKey

GLUUEQRYMBWWAV-PPIISFSDSA-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)-6-[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecoxy]-4,5-dihydroxy-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 53481091
• CID 162789340