Ganglioside gt3 (d18:1/26:1(17z))

Structural Information

Molecular Formula

C₈₉H₁₅₆N₄O₃₇

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)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)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)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)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C89H156N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h20-21,40,42,56-65,67-83,94-98,102-106,108-114H,6-19,22-39,41,43-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/b21-20-,42-40+/t56-,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-,87+,88+,89-/m0/s1

InChIKey

QPXTXCACGFCAKL-HNHHUQGDSA-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,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481357
• CID 162860712