Ganglioside gt1b (d18:0/22:0)

Structural Information

Molecular Formula

C₁₀₀H₁₇₆N₄O₄₇

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=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[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CC(=O)C)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H](C(O7)[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)[C@@H](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C100H176N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(122)104-58(59(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-138-92-80(129)79(128)84(68(50-110)141-92)144-94-82(131)90(151-100(97(136)137)44-62(119)73(103-56(6)115)88(149-100)78(127)67(49-109)146-98(95(132)133)42-60(117)71(101-54(4)113)86(147-98)74(123)63(120)45-105)85(69(51-111)142-94)145-91-57(41-53(3)112)83(76(125)65(47-107)139-91)143-93-81(130)89(77(126)66(48-108)140-93)150-99(96(134)135)43-61(118)72(102-55(5)114)87(148-99)75(124)64(121)46-106/h57-69,71-94,105-111,116-121,123-131H,7-52H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,122)(H,132,133)(H,134,135)(H,136,137)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76+,77+,78-,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89+,90-,91+,92-,93+,94+,98-,99+,100+/m1/s1

InChIKey

DQLFSPTTZDKYLR-ZMWQKXGOSA-N

Compound name

(2S,4S,5R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-4-[(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-carboxy-4-hydroxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Related CIDs

• CID 53481245