A ganglioside ac-o-9-gt2

Structural Information

Molecular Formula

C₅₉H₉₅N₅O₄₃

SMILES

CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)OC[C@@H](CO)NC=O)CO)O)O

InChI

InChI=1S/C59H95N5O43/c1-18(72)61-33-24(77)6-57(54(89)90,104-47(33)37(81)27(80)16-95-22(5)76)102-29(11-67)39(83)48-34(62-19(2)73)25(78)7-58(105-48,55(91)92)103-30(12-68)40(84)49-35(63-20(3)74)26(79)8-59(106-49,56(93)94)107-50-44(88)53(100-45-31(13-69)98-52(43(87)42(45)86)96-15-23(9-65)60-17-71)99-32(14-70)46(50)101-51-36(64-21(4)75)41(85)38(82)28(10-66)97-51/h17,23-53,65-70,77-88H,6-16H2,1-5H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,64,75)(H,89,90)(H,91,92)(H,93,94)/t23-,24+,25+,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51+,52-,53+,57-,58-,59+/m1/s1

InChIKey

QPJMCAQELNIXBT-UTSKBFNOSA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(2R)-2-formamido-3-hydroxypropoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 172407891