Ganglioside gd2 (d18:0/16:0)

Structural Information

Molecular Formula

C₇₇H₁₃₇N₃O₃₄

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)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C77H137N3O34/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(89)47(80-56(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-105-72-64(99)63(98)66(54(40-84)107-72)109-73-65(100)70(67(55(41-85)108-73)110-71-46(34-43(3)86)59(94)61(96)52(38-82)106-71)114-77(75(103)104)36-50(91)58(79-45(5)88)69(113-77)62(97)53(39-83)111-76(74(101)102)35-49(90)57(78-44(4)87)68(112-76)60(95)51(92)37-81/h46-55,57-73,81-85,89-92,94-100H,6-42H2,1-5H3,(H,78,87)(H,79,88)(H,80,93)(H,101,102)(H,103,104)/t46-,47+,48-,49+,50+,51-,52-,53-,54-,55-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67+,68?,69?,70-,71+,72-,73+,76-,77+/m1/s1

InChIKey

QDJQSTKZDSYFJU-XJEJUHBWSA-N

Compound name

(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-[(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-(hexadecanoylamino)-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 53481115