| Properties | Image |
|---|
| MNX_ID | MNXM25678 |
 |
| reference | glycosphingo:DZUYZUWMNPSBQL_OTOCFSPKSA_M |
| formula | C88H156N3O39 |
| global charge | -1 |
| mol weight | 1880.198 |
| InChIKey | DZUYZUWMNPSBQL-OTOCFSPKSA-M |
| InChI | InChI=1S/C88H157N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-52(53(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-119-82-71(112)70(111)74(60(47-96)122-82)124-84-73(114)80(130-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93)75(61(48-97)123-84)125-81-64(90-51(4)99)76(68(109)58(45-94)120-81)126-83-72(113)79(69(110)59(46-95)121-83)129-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92/h37,39,52-61,63-84,92-97,100-104,106-114H,5-36,38,40-49H2,1-4H3,(H,89,98)(H,90,99)(H,91,105)(H,115,116)(H,117,118)/p-1/b39-37+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/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](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H157N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-52(53(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-119-82-71(112)70(111)74(60(47-96)122-82)124-84-73(114)80(130-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93)75(61(48-97)123-84)125-81-64(90-51(4)99)76(68(109)58(45-94)120-81)126-83-72(113)79(69(110)59(46-95)121-83)129-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92/h37,39,52-61,63-84,92-97,100-104,106-114H,5-36,38,40-49H2,1-4H3,(H,89,98)(H,90,99)(H,91,105)(H,115,116)(H,117,118)/b39-37+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/m0/s1 |
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| 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][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:62](=[N:91][C@@H:52]([CH2:49][O:119][C@H:82]1[C@H:71]([OH:112])[C@@H:70]([OH:111])[C@H:74]([O:124][C@H:84]2[C@H:73]([OH:114])[C@@H:80]([O:130][C@:88]3([C:86](=[O:117])[OH:118])[CH2:42][C@H:55]([OH:102])[C@@H:65]([OH:106])[C@H:78]([C@@H:67]([C@@H:57]([CH2:44][OH:93])[OH:104])[OH:108])[O:128]3)[C@@H:75]([O:125][C@H:81]3[C@H:64]([N:90]=[C:51]([CH3:4])[OH:99])[C@@H:76]([O:126][C@H:83]4[C@H:72]([OH:113])[C@@H:79]([O:129][C@:87]5([C:85](=[O:115])[OH:116])[CH2:41][C@H:54]([OH:101])[C@@H:63]([N:89]=[C:50]([CH3:3])[OH:98])[C@H:77]([C@@H:66]([C@@H:56]([CH2:43][OH:92])[OH:103])[OH:107])[O:127]5)[C@@H:69]([OH:110])[C@@H:59]([CH2:46][OH:95])[O:121]4)[C@@H:68]([OH:109])[C@@H:58]([CH2:45][OH:94])[O:120]3)[C@@H:61]([CH2:48][OH:97])[O:123]2)[C@@H:60]([CH2:47][OH:96])[O:122]1)[C@@H:53](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:100])[OH:105] |
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