a ganglioside GM1a

Properties Image MNX_ID MNXM1105924 reference metacycM:CPD-7188 formula C56H95N3O31* global charge -1 mol weight   InChIKey   InChI   SMILES [*]C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC MNX internals InChI (mnx) InChI=1/C57H99N3O31/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(69)29(58-26(2)66)25-82-53-45(78)43(76)47(35(23-64)85-53)87-55-46(79)51(91-57(56(80)81)19-31(70)37(59-27(3)67)50(90-57)39(72)32(71)20-61)48(36(24-65)86-55)88-52-38(60-28(4)68)49(41(74)34(22-63)83-52)89-54-44(77)42(75)40(73)33(21-62)84-54/h17-18,29-55,61-65,69-79H,5-16,19-25H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)(H,80,81)/b18-17+/t29-,30+,31-,32+,33+,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47+,48-,49+,50+,51+,52-,53+,54-,55-,57-/m0/s1/i2+1 SMILES (mnx) [CH3:1][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]/[CH:17]=[CH:18]/[C@H:30]([C@H:29]([CH2:25][O:82][C@H:53]1[C@H:45]([OH:78])[C@@H:43]([OH:76])[C@H:47]([O:87][C@H:55]2[C@H:46]([OH:79])[C@@H:51]([O:91][C@:57]3([C:56](=[O:80])[OH:81])[CH2:19][C@H:31]([OH:70])[C@@H:37]([N:59]=[C:27]([CH3:3])[OH:67])[C@H:50]([C@@H:39]([C@@H:32]([CH2:20][OH:61])[OH:71])[OH:72])[O:90]3)[C@@H:48]([O:88][C@H:52]3[C@H:38]([N:60]=[C:28]([CH3:4])[OH:68])[C@@H:49]([O:89][C@H:54]4[C@H:44]([OH:77])[C@@H:42]([OH:75])[C@@H:40]([OH:73])[C@@H:33]([CH2:21][OH:62])[O:84]4)[C@@H:41]([OH:74])[C@@H:34]([CH2:22][OH:63])[O:83]3)[C@@H:36]([CH2:24][OH:65])[O:86]2)[C@@H:35]([CH2:23][OH:64])[O:85]1)[N:58]=[C:26]([13CH3:2])[OH:66])[OH:69]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0