Ganglioside gt1c (d18:0/18:0)

Structural Information

Molecular Formula

C₉₆H₁₆₈N₄O₄₇

SMILES

CCCCCCCCCCCCCCCCCC(=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)O)CC(=O)C)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C96H168N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-66(117)100-54(55(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)48-134-88-78(126)76(124)81(64(46-106)137-88)140-90-79(127)86(82(65(47-107)138-90)141-87-53(37-49(3)108)80(72(120)61(43-103)135-87)139-89-77(125)75(123)71(119)60(42-102)136-89)147-96(93(132)133)40-58(115)69(99-52(6)111)85(146-96)74(122)63(45-105)143-95(92(130)131)39-57(114)68(98-51(5)110)84(145-95)73(121)62(44-104)142-94(91(128)129)38-56(113)67(97-50(4)109)83(144-94)70(118)59(116)41-101/h53-65,67-90,101-107,112-116,118-127H,7-48H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/t53-,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+,94-,95-,96+/m1/s1

InChIKey

JVGHFHUVVURMAY-XYIULRIBSA-N

Compound name

(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-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(octadecanoylamino)octadecoxy]oxan-3-yl]oxy-3-hydroxy-5-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481271