Ganglioside gd1a (d18:1/18:1(11z))

Structural Information

Molecular Formula

C₈₅H₁₄₇N₃O₃₉

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[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[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)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)O)O)NC(=O)CCCCCCCCC/C=C\CCCCCC)O

InChI

InChI=1S/C85H147N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(103)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-68(109)67(108)72(58(43-93)119-79)122-81-70(111)77(127-85(83(114)115)38-53(100)62(87-48(5)97)75(125-85)64(105)55(102)40-90)73(59(44-94)120-81)123-78-49(36-46(3)95)71(65(106)56(41-91)117-78)121-80-69(110)76(66(107)57(42-92)118-80)126-84(82(112)113)37-52(99)61(86-47(4)96)74(124-84)63(104)54(101)39-89/h16,18,32,34,49-59,61-81,89-94,98-102,104-111H,6-15,17,19-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/b18-16-,34-32+/t49-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,73+,74?,75?,76+,77-,78+,79-,80+,81+,84+,85+/m1/s1

InChIKey

XTBLFFCIWIYROO-YZVVDCOQSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 53481072
• CID 162789345