| Properties | Image |
|---|
| MNX_ID | MNXM28965 |
 |
| reference | glycosphingo:IFOWQSBXGJDBIA_AQAXDHTPSA_M |
| formula | C79H140N3O36 |
| global charge | -1 |
| mol weight | 1707.974 |
| InChIKey | IFOWQSBXGJDBIA-AQAXDHTPSA-M |
| InChI | InChI=1S/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(93)82-45(46(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-107-74-65(102)63(100)68(52(40-87)112-74)114-76-67(104)72(61(98)51(39-86)110-76)117-77-66(103)71(60(97)50(38-85)111-77)116-73-56(81-44(4)89)69(59(96)49(37-84)109-73)115-75-64(101)62(99)58(95)53(113-75)42-108-79(78(105)106)35-47(91)55(80-43(3)88)70(118-79)57(94)48(92)36-83/h31,33,45-53,55-77,83-87,90-92,94-104H,5-30,32,34-42H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,105,106)/p-1/b33-31+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,79+/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](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@@H]5O[C@H](CO[C@]6(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C79H141N3O36/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(93)82-45(46(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-107-74-65(102)63(100)68(52(40-87)112-74)114-76-67(104)72(61(98)51(39-86)110-76)117-77-66(103)71(60(97)50(38-85)111-77)116-73-56(81-44(4)89)69(59(96)49(37-84)109-73)115-75-64(101)62(99)58(95)53(113-75)42-108-79(78(105)106)35-47(91)55(80-43(3)88)70(118-79)57(94)48(92)36-83/h31,33,45-53,55-77,83-87,90-92,94-104H,5-30,32,34-42H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,105,106)/b33-31+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,79+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:54](=[N:82][C@@H:45]([CH2:41][O:107][C@H:74]1[C@H:65]([OH:102])[C@@H:63]([OH:100])[C@H:68]([O:114][C@H:76]2[C@H:67]([OH:104])[C@@H:72]([O:117][C@@H:77]3[C@H:66]([OH:103])[C@@H:71]([O:116][C@H:73]4[C@H:56]([N:81]=[C:44]([CH3:4])[OH:89])[C@@H:69]([O:115][C@H:75]5[C@H:64]([OH:101])[C@@H:62]([OH:99])[C@@H:58]([OH:95])[C@@H:53]([CH2:42][O:108][C@:79]6([C:78](=[O:105])[OH:106])[CH2:35][C@H:47]([OH:91])[C@@H:55]([N:80]=[C:43]([CH3:3])[OH:88])[C@H:70]([C@@H:57]([C@@H:48]([CH2:36][OH:83])[OH:92])[OH:94])[O:118]6)[O:113]5)[C@@H:59]([OH:96])[C@@H:49]([CH2:37][OH:84])[O:109]4)[C@@H:60]([OH:97])[C@@H:50]([CH2:38][OH:85])[O:111]3)[C@@H:61]([OH:98])[C@@H:51]([CH2:39][OH:86])[O:110]2)[C@@H:52]([CH2:40][OH:87])[O:112]1)[C@@H:46](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:90])[OH:93] |
|