Ganglioside gt1b (d18:0/20:0)

Structural Information

Molecular Formula

C₉₈H₁₇₂N₄O₄₇

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[C@@]7(C[C@@H]([C@H](C(O7)[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/C98H172N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-68(120)102-56(57(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)50-136-90-78(127)77(126)82(66(48-108)139-90)142-92-80(129)88(149-98(95(134)135)42-60(117)71(101-54(6)113)86(147-98)76(125)65(47-107)144-96(93(130)131)40-58(115)69(99-52(4)111)84(145-96)72(121)61(118)43-103)83(67(49-109)140-92)143-89-55(39-51(3)110)81(74(123)63(45-105)137-89)141-91-79(128)87(75(124)64(46-106)138-91)148-97(94(132)133)41-59(116)70(100-53(5)112)85(146-97)73(122)62(119)44-104/h55-67,69-92,103-109,114-119,121-129H,7-50H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,120)(H,130,131)(H,132,133)(H,134,135)/t55-,56+,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73-,74+,75+,76-,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87+,88-,89+,90-,91+,92+,96-,97+,98+/m1/s1

InChIKey

SDFCIPGOAFIMPG-VLTFPFDUSA-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-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-carboxy-4-hydroxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R)-3-hydroxy-2-(icosanoylamino)octadecoxy]-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 53481244