a neolactoside VI(3)-alpha-NeuAc,V(3)-alphaFuc-nLc6Cer

Properties Image MNX_ID MNXM163287 reference chebi:90336 formula C61H99N4O45*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@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H]([*])O MNX internals InChI (mnx) InChI=1/C63H106N4O45/c1-16(75)22(64-18(3)76)15-97-57-43(91)41(89)48(29(13-73)104-57)106-60-44(92)52(36(84)25(9-69)100-60)109-55-32(66-20(5)78)39(87)47(28(12-72)102-55)105-59-45(93)53(37(85)26(10-70)99-59)110-56-33(67-21(6)79)51(108-58-42(90)40(88)34(82)17(2)98-58)49(30(14-74)103-56)107-61-46(94)54(38(86)27(11-71)101-61)112-63(62(95)96)7-23(80)31(65-19(4)77)50(111-63)35(83)24(81)8-68/h16-17,22-61,68-75,80-94H,7-15H2,1-6H3,(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,95,96)/t16-,17+,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-,48-,49-,50-,51-,52+,53+,54+,55+,56+,57-,58+,59+,60+,61+,63+/m1/s1/i1+1,3+1 SMILES (mnx) [13CH3:1][C@H:16]([C@H:22]([CH2:15][O:97][C@H:57]1[C@H:43]([OH:91])[C@@H:41]([OH:89])[C@H:48]([O:106][C@H:60]2[C@H:44]([OH:92])[C@@H:52]([O:109][C@H:55]3[C@H:32]([N:66]=[C:20]([CH3:5])[OH:78])[C@@H:39]([OH:87])[C@H:47]([O:105][C@H:59]4[C@H:45]([OH:93])[C@@H:53]([O:110][C@H:56]5[C@H:33]([N:67]=[C:21]([CH3:6])[OH:79])[C@@H:51]([O:108][C@H:58]6[C@@H:42]([OH:90])[C@H:40]([OH:88])[C@H:34]([OH:82])[C@H:17]([CH3:2])[O:98]6)[C@H:49]([O:107][C@H:61]6[C@H:46]([OH:94])[C@@H:54]([O:112][C@:63]7([C:62](=[O:95])[OH:96])[CH2:7][C@H:23]([OH:80])[C@@H:31]([N:65]=[C:19]([CH3:4])[OH:77])[C@H:50]([C@@H:35]([C@@H:24]([CH2:8][OH:68])[OH:81])[OH:83])[O:111]7)[C@@H:38]([OH:86])[C@@H:27]([CH2:11][OH:71])[O:101]6)[C@@H:30]([CH2:14][OH:74])[O:103]5)[C@@H:37]([OH:85])[C@@H:26]([CH2:10][OH:70])[O:99]4)[C@@H:28]([CH2:12][OH:72])[O:102]3)[C@@H:36]([OH:84])[C@@H:25]([CH2:9][OH:69])[O:100]2)[C@@H:29]([CH2:13][OH:73])[O:104]1)[N:64]=[C:18]([13CH3:3])[OH:76])[OH:75]

Parent-child relations graph

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