a ganglioside GD2 (d18:1(4E))

Properties Image MNX_ID MNXM736164 reference chebi:78542 formula C61H101N4O34* global charge -2 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]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](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC MNX internals InChI (mnx) InChI=1/C62H106N4O34/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(76)32(63-28(2)72)27-91-57-49(85)48(84)51(39(25-70)93-57)95-58-50(86)55(52(40(26-71)94-58)96-56-43(66-31(5)75)47(83)45(81)37(23-68)92-56)100-62(60(89)90)21-35(78)42(65-30(4)74)54(99-62)46(82)38(24-69)97-61(59(87)88)20-34(77)41(64-29(3)73)53(98-61)44(80)36(79)22-67/h18-19,32-58,67-71,76-86H,6-17,20-27H2,1-5H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H,87,88)(H,89,90)/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-,61+,62-/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:91][C@H:57]1[C@H:49]([OH:85])[C@@H:48]([OH:84])[C@H:51]([O:95][C@H:58]2[C@H:50]([OH:86])[C@@H:55]([O:100][C@:62]3([C:60](=[O:89])[OH:90])[CH2:21][C@H:35]([OH:78])[C@@H:42]([N:65]=[C:30]([CH3:4])[OH:74])[C@H:54]([C@@H:46]([C@@H:38]([CH2:24][OH:69])[O:97][C@:61]4([C:59](=[O:87])[OH:88])[CH2:20][C@H:34]([OH:77])[C@@H:41]([N:64]=[C:29]([CH3:3])[OH:73])[C@H:53]([C@@H:44]([C@@H:36]([CH2:22][OH:67])[OH:79])[OH:80])[O:98]4)[OH:82])[O:99]3)[C@@H:52]([O:96][C@H:56]3[C@H:43]([N:66]=[C:31]([CH3:5])[OH:75])[C@@H:47]([OH:83])[C@@H:45]([OH:81])[C@@H:37]([CH2:23][OH:68])[O:92]3)[C@@H:40]([CH2:26][OH:71])[O:94]2)[C@@H:39]([CH2:25][OH:70])[O:93]1)[N:63]=[C:28]([13CH3:2])[OH:72])[OH:76]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 2