Ganglioside gq1c (d18:1/26:1(17z))

Structural Information

Molecular Formula

C₁₁₅H₁₉₇N₅O₅₅

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[C@@]8(C[C@@H]([C@H](C(O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C115H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-80(141)120-66(67(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)59-160-105-92(149)91(148)96(78(57-127)163-105)166-107-94(151)103(97(79(58-128)164-107)167-104-65(46-60(3)129)95(87(144)74(53-123)161-104)165-106-93(150)102(88(145)75(54-124)162-106)174-114(110(156)157)49-70(137)82(117-62(5)131)99(171-114)86(143)73(140)52-122)175-115(111(158)159)50-71(138)84(119-64(7)133)101(173-115)90(147)77(56-126)169-113(109(154)155)48-69(136)83(118-63(6)132)100(172-113)89(146)76(55-125)168-112(108(152)153)47-68(135)81(116-61(4)130)98(170-112)85(142)72(139)51-121/h22-23,42,44,65-79,81-107,121-128,134-140,142-151H,8-21,24-41,43,45-59H2,1-7H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/b23-22-,44-42+/t65-,66+,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-,97+,98?,99?,100?,101?,102+,103-,104+,105-,106+,107+,112-,113-,114+,115+/m1/s1

InChIKey

PCICGYBIBGIYRA-IUWLHXSCSA-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-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-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-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 53481237
• CID 162789302