Ganglioside gt3 (d18:1/23:0)

Structural Information

Molecular Formula

C₈₆H₁₅₂N₄O₃₇

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=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)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)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C86H152N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(104)90-53(54(99)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2)49-118-79-72(110)71(109)74(62(48-95)120-79)121-80-73(111)78(68(106)59(45-92)119-80)127-86(83(116)117)43-57(102)66(89-52(5)98)77(126-86)70(108)61(47-94)123-85(82(114)115)42-56(101)65(88-51(4)97)76(125-85)69(107)60(46-93)122-84(81(112)113)41-55(100)64(87-50(3)96)75(124-84)67(105)58(103)44-91/h37,39,53-62,64-80,91-95,99-103,105-111H,6-36,38,40-49H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,104)(H,112,113)(H,114,115)(H,116,117)/b39-37+/t53-,54+,55-,56-,57-,58+,59+,60+,61+,62+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75?,76?,77?,78-,79+,80-,84+,85+,86-/m0/s1

InChIKey

LMMRZZVGCVJVQJ-DARFABGXSA-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)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481352
• CID 162807721