Ganglioside gq1c (d18:1/22:1(13z))

Structural Information

Molecular Formula

C₁₁₁H₁₈₉N₅O₅₅

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)CCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C111H189N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-76(137)116-62(63(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)55-156-101-88(145)87(144)92(74(53-123)159-101)162-103-90(147)99(93(75(54-124)160-103)163-100-61(42-56(3)125)91(83(140)70(49-119)157-100)161-102-89(146)98(84(141)71(50-120)158-102)170-110(106(152)153)45-66(133)78(113-58(5)127)95(167-110)82(139)69(136)48-118)171-111(107(154)155)46-67(134)80(115-60(7)129)97(169-111)86(143)73(52-122)165-109(105(150)151)44-65(132)79(114-59(6)128)96(168-109)85(142)72(51-121)164-108(104(148)149)43-64(131)77(112-57(4)126)94(166-108)81(138)68(135)47-117/h22-23,38,40,61-75,77-103,117-124,130-136,138-147H,8-21,24-37,39,41-55H2,1-7H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b23-22-,40-38+/t61-,62+,63-,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94?,95?,96?,97?,98+,99-,100+,101-,102+,103+,108-,109-,110+,111+/m1/s1

InChIKey

CIDVSSPVUACBLX-RVZIFYTFSA-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)-docos-13-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 53481231
• CID 163023454