| Properties | Image |
|---|
| MNX_ID | MNXM29623 |
 |
| reference | glycosphingo:BATRVZUBZBHZPM_NBVTXOTESA_N |
| formula | C76H138N2O28 |
| global charge | 0 |
| mol weight | 1527.926 |
| InChIKey | BATRVZUBZBHZPM-NBVTXOTESA-N |
| InChI | InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)62(91)69(54(45-82)101-73)104-75-66(95)63(92)68(55(46-83)102-75)103-72-57(77-48(3)84)70(59(88)52(43-80)98-72)105-76-67(96)71(60(89)53(44-81)100-76)106-74-64(93)61(90)58(87)51(42-79)99-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68-,69+,70+,71-,72-,73+,74+,75-,76-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-65(94)62(91)69(54(45-82)101-73)104-75-66(95)63(92)68(55(46-83)102-75)103-72-57(77-48(3)84)70(59(88)52(43-80)98-72)105-76-67(96)71(60(89)53(44-81)100-76)106-74-64(93)61(90)58(87)51(42-79)99-74/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68-,69+,70+,71-,72-,73+,74+,75-,76-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:56](=[N:78][C@@H:49]([CH2:47][O:97][C@H:73]1[C@H:65]([OH:94])[C@@H:62]([OH:91])[C@H:69]([O:104][C@H:75]2[C@H:66]([OH:95])[C@@H:63]([OH:92])[C@@H:68]([O:103][C@H:72]3[C@H:57]([N:77]=[C:48]([CH3:3])[OH:84])[C@@H:70]([O:105][C@H:76]4[C@H:67]([OH:96])[C@@H:71]([O:106][C@@H:74]5[C@H:64]([OH:93])[C@@H:61]([OH:90])[C@@H:58]([OH:87])[C@@H:51]([CH2:42][OH:79])[O:99]5)[C@@H:60]([OH:89])[C@@H:53]([CH2:44][OH:81])[O:100]4)[C@@H:59]([OH:88])[C@@H:52]([CH2:43][OH:80])[O:98]3)[C@@H:55]([CH2:46][OH:83])[O:102]2)[C@@H:54]([CH2:45][OH:82])[O:101]1)[C@@H:50](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:85])[OH:86] |
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