Ganglioside gm1 (d18:1/23:0)

Structural Information

Molecular Formula

C₇₉H₁₄₂N₂O₃₁

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CC(=O)C)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)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C79H142N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(92)81-51(52(89)38-36-34-32-30-28-26-18-16-14-12-10-8-6-2)47-103-75-67(99)65(97)70(57(45-85)106-75)109-77-68(100)73(112-79(78(101)102)41-53(90)60(80-49(4)88)72(111-79)61(93)54(91)42-82)71(58(46-86)107-77)110-74-50(40-48(3)87)69(63(95)56(44-84)104-74)108-76-66(98)64(96)62(94)55(43-83)105-76/h36,38,50-58,60-77,82-86,89-91,93-100H,5-35,37,39-47H2,1-4H3,(H,80,88)(H,81,92)(H,101,102)/b38-36+/t50-,51+,52-,53+,54-,55-,56-,57-,58-,60-,61-,62+,63+,64+,65-,66-,67-,68-,69-,70-,71+,72?,73-,74+,75-,76+,77+,79+/m1/s1

InChIKey

RLQDORSASYKBNB-AUXSPVDNSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-5-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 53481169
• CID 162789322