a ganglioside GT1b (d18:1(4E))

Properties Image MNX_ID MNXM732820 reference chebi:78452 formula C78H127N5O47* global charge -3 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@]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](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/C79H133N5O47/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(97)37(80-32(2)92)31-118-71-59(109)58(108)62(47(29-90)121-71)123-73-61(111)69(131-79(76(116)117)23-41(100)51(83-35(5)95)67(129-79)57(107)46(28-89)126-77(74(112)113)21-39(98)49(81-33(3)93)65(127-77)53(103)42(101)24-85)63(48(30-91)122-73)124-70-52(84-36(6)96)64(55(105)44(26-87)119-70)125-72-60(110)68(56(106)45(27-88)120-72)130-78(75(114)115)22-40(99)50(82-34(4)94)66(128-78)54(104)43(102)25-86/h19-20,37-73,85-91,97-111H,7-18,21-31H2,1-6H3,(H,80,92)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,112,113)(H,114,115)(H,116,117)/b20-19+/t37-,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-,64+,65+,66+,67+,68-,69+,70-,71+,72-,73-,77+,78-,79-/m0/s1/i2+1 SMILES (mnx) [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]/[CH:19]=[CH:20]/[C@H:38]([C@H:37]([CH2:31][O:118][C@H:71]1[C@H:59]([OH:109])[C@@H:58]([OH:108])[C@H:62]([O:123][C@H:73]2[C@H:61]([OH:111])[C@@H:69]([O:131][C@:79]3([C:76](=[O:116])[OH:117])[CH2:23][C@H:41]([OH:100])[C@@H:51]([N:83]=[C:35]([CH3:5])[OH:95])[C@H:67]([C@@H:57]([C@@H:46]([CH2:28][OH:89])[O:126][C@:77]4([C:74](=[O:112])[OH:113])[CH2:21][C@H:39]([OH:98])[C@@H:49]([N:81]=[C:33]([CH3:3])[OH:93])[C@H:65]([C@@H:53]([C@@H:42]([CH2:24][OH:85])[OH:101])[OH:103])[O:127]4)[OH:107])[O:129]3)[C@@H:63]([O:124][C@H:70]3[C@H:52]([N:84]=[C:36]([CH3:6])[OH:96])[C@@H:64]([O:125][C@H:72]4[C@H:60]([OH:110])[C@@H:68]([O:130][C@:78]5([C:75](=[O:114])[OH:115])[CH2:22][C@H:40]([OH:99])[C@@H:50]([N:82]=[C:34]([CH3:4])[OH:94])[C@H:66]([C@@H:54]([C@@H:43]([CH2:25][OH:86])[OH:102])[OH:104])[O:128]5)[C@@H:56]([OH:106])[C@@H:45]([CH2:27][OH:88])[O:120]4)[C@@H:55]([OH:105])[C@@H:44]([CH2:26][OH:87])[O:119]3)[C@@H:48]([CH2:30][OH:91])[O:122]2)[C@@H:47]([CH2:29][OH:90])[O:121]1)[N:80]=[C:32]([13CH3:2])[OH:92])[OH:97]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 13 in models (compartimentalized) 3