Ganglioside gt2 (d18:0/22:1(13z))

Structural Information

Molecular Formula

C₉₄H₁₆₄N₄O₄₂

SMILES

CCCCCCCCCCCCCCC[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)CC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)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)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/C94H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(114)98-57(58(109)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-129-87-78(121)77(120)80(66(49-103)131-87)133-88-79(122)85(81(67(50-104)132-88)134-86-56(41-52(3)105)72(115)74(117)63(46-100)130-86)140-94(91(127)128)44-61(112)71(97-55(6)108)84(139-94)76(119)65(48-102)136-93(90(125)126)43-60(111)70(96-54(5)107)83(138-93)75(118)64(47-101)135-92(89(123)124)42-59(110)69(95-53(4)106)82(137-92)73(116)62(113)45-99/h21-22,56-67,69-88,99-104,109-113,115-122H,7-20,23-51H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,114)(H,123,124)(H,125,126)(H,127,128)/b22-21-/t56-,57+,58-,59+,60+,61+,62-,63-,64-,65-,66-,67-,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

LEZUQRIZTZAAJO-RXJPGOFYSA-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)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481306
• CID 162789278