Ganglioside gm1 (18:1/20:0)

Structural Information

Molecular Formula

C₇₅H₁₃₅N₃O₃₁

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([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)NC(=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/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-63(96)61(94)65(52(41-82)103-71)105-73-64(97)69(109-75(74(98)99)37-48(87)55(76-44(3)84)68(108-75)57(90)49(88)38-79)66(53(42-83)104-73)106-70-56(77-45(4)85)67(59(92)51(40-81)101-70)107-72-62(95)60(93)58(91)50(39-80)102-72/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/b35-33+/t46-,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-,73-,75-/m0/s1

InChIKey

OBQWPWBDUBYLGY-ABLKESOMSA-N

Compound name

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

Related CIDs

• CID 20057298
• CID 162805300