Ganglioside gt1b (d18:1/12:0)

Structural Information

Molecular Formula

C₉₀H₁₅₄N₄O₄₇

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[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)NC(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C90H154N4O47/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-49(106)48(94-60(112)30-28-26-24-21-16-14-12-10-8-2)42-128-82-70(119)69(118)74(58(40-100)131-82)134-84-72(121)80(141-90(87(126)127)34-52(109)63(93-46(6)105)78(139-90)68(117)57(39-99)136-88(85(122)123)32-50(107)61(91-44(4)103)76(137-88)64(113)53(110)35-95)75(59(41-101)132-84)135-81-47(31-43(3)102)73(66(115)55(37-97)129-81)133-83-71(120)79(67(116)56(38-98)130-83)140-89(86(124)125)33-51(108)62(92-45(5)104)77(138-89)65(114)54(111)36-96/h27,29,47-59,61-84,95-101,106-111,113-121H,7-26,28,30-42H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,112)(H,122,123)(H,124,125)(H,126,127)/b29-27+/t47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66+,67+,68-,69-,70-,71-,72-,73-,74-,75+,76?,77?,78?,79+,80-,81+,82-,83+,84+,88-,89+,90+/m1/s1

InChIKey

ACCBJOPUSBTZKZ-XKNNDQPFSA-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)-6-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-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 53481253