Ganglioside gq1c (d18:1/12:0)

Structural Information

Molecular Formula

C₁₀₁H₁₇₁N₅O₅₅

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)O

InChI

InChI=1S/C101H171N5O55/c1-8-10-12-14-16-18-19-20-21-23-24-26-28-30-53(120)52(106-66(127)31-29-27-25-22-17-15-13-11-9-2)45-146-91-78(135)77(134)82(64(43-113)149-91)152-93-80(137)89(83(65(44-114)150-93)153-90-51(32-46(3)115)81(73(130)60(39-109)147-90)151-92-79(136)88(74(131)61(40-110)148-92)160-100(96(142)143)35-56(123)68(103-48(5)117)85(157-100)72(129)59(126)38-108)161-101(97(144)145)36-57(124)70(105-50(7)119)87(159-101)76(133)63(42-112)155-99(95(140)141)34-55(122)69(104-49(6)118)86(158-99)75(132)62(41-111)154-98(94(138)139)33-54(121)67(102-47(4)116)84(156-98)71(128)58(125)37-107/h28,30,51-65,67-93,107-114,120-126,128-137H,8-27,29,31-45H2,1-7H3,(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,127)(H,138,139)(H,140,141)(H,142,143)(H,144,145)/b30-28+/t51-,52+,53-,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87?,88+,89-,90+,91-,92+,93+,98-,99-,100+,101+/m1/s1

InChIKey

ZGPDFGRHCXLZIF-POABSNFPSA-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-(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 53481223