a ganglioside GQ1b (d18:1(4E))

Properties Image MNX_ID MNXM3909 reference chebi:78455 formula C89H143N6O55* global charge -4 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](CO)O[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)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/C90H150N6O55/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(111)41(91-35(2)105)34-136-80-67(125)66(124)70(53(32-103)139-80)141-82-69(127)78(151-90(86(134)135)25-46(115)58(95-39(6)109)76(149-90)65(123)52(31-102)145-88(84(130)131)23-44(113)56(93-37(4)107)74(147-88)61(119)48(117)27-98)71(54(33-104)140-82)142-79-59(96-40(7)110)72(62(120)49(28-99)137-79)143-81-68(126)77(63(121)50(29-100)138-81)150-89(85(132)133)24-45(114)57(94-38(5)108)75(148-89)64(122)51(30-101)144-87(83(128)129)22-43(112)55(92-36(3)106)73(146-87)60(118)47(116)26-97/h20-21,41-82,97-104,111-127H,8-19,22-34H2,1-7H3,(H,91,105)(H,92,106)(H,93,107)(H,94,108)(H,95,109)(H,96,110)(H,128,129)(H,130,131)(H,132,133)(H,134,135)/b21-20+/t41-,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+,74+,75+,76+,77-,78+,79-,80+,81-,82-,87+,88+,89-,90-/m0/s1/i2+1 SMILES (mnx) [CH3:1][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]/[CH:20]=[CH:21]/[C@H:42]([C@H:41]([CH2:34][O:136][C@H:80]1[C@H:67]([OH:125])[C@@H:66]([OH:124])[C@H:70]([O:141][C@H:82]2[C@H:69]([OH:127])[C@@H:78]([O:151][C@:90]3([C:86](=[O:134])[OH:135])[CH2:25][C@H:46]([OH:115])[C@@H:58]([N:95]=[C:39]([CH3:6])[OH:109])[C@H:76]([C@@H:65]([C@@H:52]([CH2:31][OH:102])[O:145][C@:88]4([C:84](=[O:130])[OH:131])[CH2:23][C@H:44]([OH:113])[C@@H:56]([N:93]=[C:37]([CH3:4])[OH:107])[C@H:74]([C@@H:61]([C@@H:48]([CH2:27][OH:98])[OH:117])[OH:119])[O:147]4)[OH:123])[O:149]3)[C@@H:71]([O:142][C@H:79]3[C@H:59]([N:96]=[C:40]([CH3:7])[OH:110])[C@@H:72]([O:143][C@H:81]4[C@H:68]([OH:126])[C@@H:77]([O:150][C@:89]5([C:85](=[O:132])[OH:133])[CH2:24][C@H:45]([OH:114])[C@@H:57]([N:94]=[C:38]([CH3:5])[OH:108])[C@H:75]([C@@H:64]([C@@H:51]([CH2:30][OH:101])[O:144][C@:87]6([C:83](=[O:128])[OH:129])[CH2:22][C@H:43]([OH:112])[C@@H:55]([N:92]=[C:36]([CH3:3])[OH:106])[C@H:73]([C@@H:60]([C@@H:47]([CH2:26][OH:97])[OH:116])[OH:118])[O:146]6)[OH:122])[O:148]5)[C@@H:63]([OH:121])[C@@H:50]([CH2:29][OH:100])[O:138]4)[C@@H:62]([OH:120])[C@@H:49]([CH2:28][OH:99])[O:137]3)[C@@H:54]([CH2:33][OH:104])[O:140]2)[C@@H:53]([CH2:32][OH:103])[O:139]1)[N:91]=[C:35]([13CH3:2])[OH:105])[OH:111]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 8 in models (compartimentalized) 1