Ganglioside gt3 (d18:1/22:1(13z))

Structural Information

Molecular Formula

C₈₅H₁₄₈N₄O₃₇

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)CCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C85H148N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(103)89-52(53(98)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-117-78-71(109)70(108)73(61(47-94)119-78)120-79-72(110)77(67(105)58(44-91)118-79)126-85(82(115)116)42-56(101)65(88-51(5)97)76(125-85)69(107)60(46-93)122-84(81(113)114)41-55(100)64(87-50(4)96)75(124-84)68(106)59(45-92)121-83(80(111)112)40-54(99)63(86-49(3)95)74(123-83)66(104)57(102)43-90/h20-21,36,38,52-61,63-79,90-94,98-102,104-110H,6-19,22-35,37,39-48H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,103)(H,111,112)(H,113,114)(H,115,116)/b21-20-,38-36+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74?,75?,76?,77-,78+,79-,83+,84+,85-/m0/s1

InChIKey

AVNZYEQFTPZKMO-KMYAAYMFSA-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)-docos-13-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 53481351
• CID 162992431