Ganglioside gd2 (d18:1/18:0)

Structural Information

Molecular Formula

C₇₈H₁₃₈N₄O₃₄

SMILES

CCCCCCCCCCCCCCCCCC(=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/C78H138N4O34/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(95)82-47(48(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-107-73-65(101)64(100)67(54(41-86)109-73)111-74-66(102)71(68(55(42-87)110-74)112-72-59(81-46(5)90)63(99)61(97)52(39-84)108-72)116-78(76(105)106)37-50(93)58(80-45(4)89)70(115-78)62(98)53(40-85)113-77(75(103)104)36-49(92)57(79-44(3)88)69(114-77)60(96)51(94)38-83/h32,34,47-55,57-74,83-87,91-94,96-102H,6-31,33,35-43H2,1-5H3,(H,79,88)(H,80,89)(H,81,90)(H,82,95)(H,103,104)(H,105,106)/b34-32+/t47-,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+,74-,77+,78-/m0/s1

InChIKey

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

Related CIDs

• CID 22833638
• CID 162812206