a ganglioside GalNAc-3'-isoLM1

Properties Image MNX_ID MNXM1134389 reference metacycM:Ganglioside-GalNAc-3-isoLM1 formula C64H108N4O36* 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](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=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]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC MNX internals InChI (mnx) InChI=1/C65H112N4O36/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(80)32(66-28(2)76)27-94-61-50(89)49(88)53(39(25-74)98-61)100-62-51(90)57(47(86)38(24-73)97-62)103-60-43(69-31(5)79)55(46(85)37(23-72)96-60)102-63-52(91)58(54(40(26-75)99-63)101-59-42(68-30(4)78)48(87)45(84)36(22-71)95-59)105-65(64(92)93)20-34(81)41(67-29(3)77)56(104-65)44(83)35(82)21-70/h18-19,32-63,70-75,80-91H,6-17,20-27H2,1-5H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,92,93)/b19-18+/t32-,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+,62-,63-,65-/m0/s1/i2+1 SMILES (mnx) [CH3:1][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]/[CH:18]=[CH:19]/[C@H:33]([C@H:32]([CH2:27][O:94][C@H:61]1[C@H:50]([OH:89])[C@@H:49]([OH:88])[C@H:53]([O:100][C@H:62]2[C@H:51]([OH:90])[C@@H:57]([O:103][C@H:60]3[C@H:43]([N:69]=[C:31]([CH3:5])[OH:79])[C@@H:55]([O:102][C@H:63]4[C@H:52]([OH:91])[C@@H:58]([O:105][C@:65]5([C:64](=[O:92])[OH:93])[CH2:20][C@H:34]([OH:81])[C@@H:41]([N:67]=[C:29]([CH3:3])[OH:77])[C@H:56]([C@@H:44]([C@@H:35]([CH2:21][OH:70])[OH:82])[OH:83])[O:104]5)[C@@H:54]([O:101][C@H:59]5[C@H:42]([N:68]=[C:30]([CH3:4])[OH:78])[C@@H:48]([OH:87])[C@@H:45]([OH:84])[C@@H:36]([CH2:22][OH:71])[O:95]5)[C@@H:40]([CH2:26][OH:75])[O:99]4)[C@H:46]([OH:85])[C@@H:37]([CH2:23][OH:72])[O:96]3)[C@@H:47]([OH:86])[C@@H:38]([CH2:24][OH:73])[O:97]2)[C@@H:39]([CH2:25][OH:74])[O:98]1)[N:66]=[C:28]([13CH3:2])[OH:76])[OH:80]

Parent-child relations graph

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