Ganglioside gd3 (d18:1/22:1(13z))

Structural Information

Molecular Formula

C₇₄H₁₃₁N₃O₂₉

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)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/C74H131N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(88)77-48(49(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-99-69-63(93)62(92)65(55(44-81)101-69)102-70-64(94)68(60(90)53(42-79)100-70)106-74(72(97)98)40-51(86)58(76-47(4)83)67(105-74)61(91)54(43-80)103-73(71(95)96)39-50(85)57(75-46(3)82)66(104-73)59(89)52(87)41-78/h19-20,35,37,48-55,57-70,78-81,84-87,89-94H,5-18,21-34,36,38-45H2,1-4H3,(H,75,82)(H,76,83)(H,77,88)(H,95,96)(H,97,98)/b20-19-,37-35+/t48-,49+,50-,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66?,67?,68-,69+,70-,73+,74-/m0/s1

InChIKey

QHKHVYBGQIJZGK-RWKIXOIESA-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,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 53481149