Ganglioside gm1 (d18:0/22:1(13z))

Structural Information

Molecular Formula

C₇₈H₁₄₀N₂O₃₁

SMILES

CCCCCCCCCCCCCCC[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[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)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C78H140N2O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-58(91)80-50(51(88)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-102-74-66(98)64(96)69(56(44-84)105-74)108-76-67(99)72(111-78(77(100)101)40-52(89)59(79-48(4)87)71(110-78)60(92)53(90)41-81)70(57(45-85)106-76)109-73-49(39-47(3)86)68(62(94)55(43-83)103-73)107-75-65(97)63(95)61(93)54(42-82)104-75/h19-20,49-57,59-76,81-85,88-90,92-99H,5-18,21-46H2,1-4H3,(H,79,87)(H,80,91)(H,100,101)/b20-19-/t49-,50+,51-,52+,53-,54-,55-,56-,57-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71?,72-,73+,74-,75+,76+,78+/m1/s1

InChIKey

BLDSLDDNHGRSQF-LJUUXLTOSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 53481159
• CID 162789326