N-glycoloylganglioside gm1

Structural Information

Molecular Formula

C₇₇H₁₃₉N₃O₃₀

SMILES

CCCCCCCCCCCCCCCCCCCC(=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)C)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/CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/b38-36+/t46-,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+,75+,77+/m1/s1

InChIKey

WHRNXVBQVRYAKH-MBNVEIDWSA-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,5R,6R)-4,5-dihydroxy-6-[(E,2R,3S)-3-hydroxy-2-(icosanoylamino)icos-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 22833548