Ganglioside gd2 (d18:1/16:0)

Structural Information

Molecular Formula

C₇₆H₁₃₄N₄O₃₄

SMILES

CCCCCCCCCCCCCCCC(=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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=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)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C76H134N4O34/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(89)45(80-54(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-105-71-63(99)62(98)65(52(39-84)107-71)109-72-64(100)69(66(53(40-85)108-72)110-70-57(79-44(5)88)61(97)59(95)50(37-82)106-70)114-76(74(103)104)35-48(91)56(78-43(4)87)68(113-76)60(96)51(38-83)111-75(73(101)102)34-47(90)55(77-42(3)86)67(112-75)58(94)49(92)36-81/h30,32,45-53,55-72,81-85,89-92,94-100H,6-29,31,33-41H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,93)(H,101,102)(H,103,104)/b32-30+/t45-,46+,47-,48-,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60+,61+,62+,63+,64+,65+,66-,67?,68?,69+,70-,71+,72-,75+,76-/m0/s1

InChIKey

PVPNRXLHVQWWDR-FGFTZXMBSA-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)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-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 22833637
• CID 163073483