| Properties | Image |
|---|
| MNX_ID | MNXM1102951 |
 |
| reference | glycosphingo:IOKUVBITHNBJNN_QTJGQJDJSA_L |
| formula | C92H162N4O40 |
| global charge | -2 |
| mol weight | 1964.296 |
| InChIKey | IOKUVBITHNBJNN-QTJGQJDJSA-L |
| InChI | InChI=1S/C92H164N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(111)95-55(56(106)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-125-86-75(118)74(117)78(63(49-101)128-86)130-88-77(120)84(136-92(90(123)124)44-58(108)68(96-66(112)51-103)82(134-92)71(114)60(110)46-98)79(64(50-102)129-88)131-85-69(94-54(4)105)80(72(115)61(47-99)126-85)132-87-76(119)83(73(116)62(48-100)127-87)135-91(89(121)122)43-57(107)67(93-53(3)104)81(133-91)70(113)59(109)45-97/h39,41,55-64,67-88,97-103,106-110,113-120H,5-38,40,42-52H2,1-4H3,(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,121,122)(H,123,124)/p-2/b41-39+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85-,86+,87-,88-,91-,92-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[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(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C92H164N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(111)95-55(56(106)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-125-86-75(118)74(117)78(63(49-101)128-86)130-88-77(120)84(136-92(90(123)124)44-58(108)68(96-66(112)51-103)82(134-92)71(114)60(110)46-98)79(64(50-102)129-88)131-85-69(94-54(4)105)80(72(115)61(47-99)126-85)132-87-76(119)83(73(116)62(48-100)127-87)135-91(89(121)122)43-57(107)67(93-53(3)104)81(133-91)70(113)59(109)45-97/h39,41,55-64,67-88,97-103,106-110,113-120H,5-38,40,42-52H2,1-4H3,(H,93,104)(H,94,105)(H,95,111)(H,96,112)(H,121,122)(H,123,124)/b41-39+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85-,86+,87-,88-,91-,92-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:65](=[N:95][C@@H:55]([CH2:52][O:125][C@H:86]1[C@H:75]([OH:118])[C@@H:74]([OH:117])[C@H:78]([O:130][C@H:88]2[C@H:77]([OH:120])[C@@H:84]([O:136][C@:92]3([C:90](=[O:123])[OH:124])[CH2:44][C@H:58]([OH:108])[C@@H:68]([N:96]=[C:66]([CH2:51][OH:103])[OH:112])[C@H:82]([C@@H:71]([C@@H:60]([CH2:46][OH:98])[OH:110])[OH:114])[O:134]3)[C@@H:79]([O:131][C@H:85]3[C@H:69]([N:94]=[C:54]([CH3:4])[OH:105])[C@@H:80]([O:132][C@H:87]4[C@H:76]([OH:119])[C@@H:83]([O:135][C@:91]5([C:89](=[O:121])[OH:122])[CH2:43][C@H:57]([OH:107])[C@@H:67]([N:93]=[C:53]([CH3:3])[OH:104])[C@H:81]([C@@H:70]([C@@H:59]([CH2:45][OH:97])[OH:109])[OH:113])[O:133]5)[C@@H:73]([OH:116])[C@@H:62]([CH2:48][OH:100])[O:127]4)[C@@H:72]([OH:115])[C@@H:61]([CH2:47][OH:99])[O:126]3)[C@@H:64]([CH2:50][OH:102])[O:129]2)[C@@H:63]([CH2:49][OH:101])[O:128]1)[C@@H:56](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:106])[OH:111] |
|