Ganglioside gt1b (d18:1/16:0)

Structural Information

Molecular Formula

C₉₄H₁₆₂N₄O₄₇

SMILES

CCCCCCCCCCCCCCCC(=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](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C94H162N4O47/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(110)52(98-64(116)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)46-132-86-74(123)73(122)78(62(44-104)135-86)138-88-76(125)84(145-94(91(130)131)38-56(113)67(97-50(6)109)82(143-94)72(121)61(43-103)140-92(89(126)127)36-54(111)65(95-48(4)107)80(141-92)68(117)57(114)39-99)79(63(45-105)136-88)139-85-51(35-47(3)106)77(70(119)59(41-101)133-85)137-87-75(124)83(71(120)60(42-102)134-87)144-93(90(128)129)37-55(112)66(96-49(5)108)81(142-93)69(118)58(115)40-100/h31,33,51-63,65-88,99-105,110-115,117-125H,7-30,32,34-46H2,1-6H3,(H,95,107)(H,96,108)(H,97,109)(H,98,116)(H,126,127)(H,128,129)(H,130,131)/b33-31+/t51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76-,77-,78-,79+,80?,81?,82?,83+,84-,85+,86-,87+,88+,92-,93+,94+/m1/s1

InChIKey

KHAIKXXVGYNNAC-KXQHUFPQSA-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-(hexadecanoylamino)-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 53481255