a neolactoside IV(3)-alpha-NeuNAc,III(3)-alpha-Fuc-nLc4Cer

Properties Image MNX_ID MNXM163286 reference chebi:90392 formula C47H76N3O35*2 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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H]([*])O MNX internals InChI (mnx) InChI=1/C49H83N3O35/c1-13(58)18(50-15(3)59)12-76-44-34(71)32(69)37(23(10-56)81-44)82-46-35(72)41(29(66)21(8-54)78-46)85-43-26(52-17(5)61)40(84-45-33(70)31(68)27(64)14(2)77-45)38(24(11-57)80-43)83-47-36(73)42(30(67)22(9-55)79-47)87-49(48(74)75)6-19(62)25(51-16(4)60)39(86-49)28(65)20(63)7-53/h13-14,18-47,53-58,62-73H,6-12H2,1-5H3,(H,50,59)(H,51,60)(H,52,61)(H,74,75)/t13-,14+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,45+,46+,47+,49+/m1/s1/i1+1,3+1 SMILES (mnx) [13CH3:1][C@H:13]([C@H:18]([CH2:12][O:76][C@H:44]1[C@H:34]([OH:71])[C@@H:32]([OH:69])[C@H:37]([O:82][C@H:46]2[C@H:35]([OH:72])[C@@H:41]([O:85][C@H:43]3[C@H:26]([N:52]=[C:17]([CH3:5])[OH:61])[C@@H:40]([O:84][C@H:45]4[C@@H:33]([OH:70])[C@H:31]([OH:68])[C@H:27]([OH:64])[C@H:14]([CH3:2])[O:77]4)[C@H:38]([O:83][C@H:47]4[C@H:36]([OH:73])[C@@H:42]([O:87][C@:49]5([C:48](=[O:74])[OH:75])[CH2:6][C@H:19]([OH:62])[C@@H:25]([N:51]=[C:16]([CH3:4])[OH:60])[C@H:39]([C@@H:28]([C@@H:20]([CH2:7][OH:53])[OH:63])[OH:65])[O:86]5)[C@@H:30]([OH:67])[C@@H:22]([CH2:9][OH:55])[O:79]4)[C@@H:24]([CH2:11][OH:57])[O:80]3)[C@@H:29]([OH:66])[C@@H:21]([CH2:8][OH:54])[O:78]2)[C@@H:23]([CH2:10][OH:56])[O:81]1)[N:50]=[C:15]([13CH3:3])[OH:59])[OH:58]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 1