| Properties | Image |
|---|
| MNX_ID | MNXM29923 |
 |
| reference | glycosphingo:CCZDLGNADPSHHA_HWAXFIKJSA_M |
| formula | C90H158N3O39 |
| global charge | -1 |
| mol weight | 1906.236 |
| InChIKey | CCZDLGNADPSHHA-HWAXFIKJSA-M |
| InChI | InChI=1S/C90H159N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(107)93-54(55(102)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)51-121-84-73(114)72(113)76(62(49-98)124-84)126-86-75(116)82(132-89(87(117)118)43-56(103)65(91-52(3)100)79(129-89)68(109)58(105)45-94)77(63(50-99)125-86)127-83-66(92-53(4)101)78(70(111)60(47-96)122-83)128-85-74(115)81(71(112)61(48-97)123-85)131-90(88(119)120)44-57(104)67(108)80(130-90)69(110)59(106)46-95/h19-20,39,41,54-63,65-86,94-99,102-106,108-116H,5-18,21-38,40,42-51H2,1-4H3,(H,91,100)(H,92,101)(H,93,107)(H,117,118)(H,119,120)/p-1/b20-19-,41-39+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,89-,90-/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@]5(C(=O)O)C[C@H](O)[C@@H](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(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H159N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(107)93-54(55(102)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)51-121-84-73(114)72(113)76(62(49-98)124-84)126-86-75(116)82(132-89(87(117)118)43-56(103)65(91-52(3)100)79(129-89)68(109)58(105)45-94)77(63(50-99)125-86)127-83-66(92-53(4)101)78(70(111)60(47-96)122-83)128-85-74(115)81(71(112)61(48-97)123-85)131-90(88(119)120)44-57(104)67(108)80(130-90)69(110)59(106)46-95/h19-20,39,41,54-63,65-86,94-99,102-106,108-116H,5-18,21-38,40,42-51H2,1-4H3,(H,91,100)(H,92,101)(H,93,107)(H,117,118)(H,119,120)/b20-19-,41-39+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,89-,90-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH: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:64](=[N:93][C@@H:54]([CH2:51][O:121][C@H:84]1[C@H:73]([OH:114])[C@@H:72]([OH:113])[C@H:76]([O:126][C@H:86]2[C@H:75]([OH:116])[C@@H:82]([O:132][C@:89]3([C:87](=[O:117])[OH:118])[CH2:43][C@H:56]([OH:103])[C@@H:65]([N:91]=[C:52]([CH3:3])[OH:100])[C@H:79]([C@@H:68]([C@@H:58]([CH2:45][OH:94])[OH:105])[OH:109])[O:129]3)[C@@H:77]([O:127][C@H:83]3[C@H:66]([N:92]=[C:53]([CH3:4])[OH:101])[C@@H:78]([O:128][C@H:85]4[C@H:74]([OH:115])[C@@H:81]([O:131][C@:90]5([C:88](=[O:119])[OH:120])[CH2:44][C@H:57]([OH:104])[C@@H:67]([OH:108])[C@H:80]([C@@H:69]([C@@H:59]([CH2:46][OH:95])[OH:106])[OH:110])[O:130]5)[C@@H:71]([OH:112])[C@@H:61]([CH2:48][OH:97])[O:123]4)[C@@H:70]([OH:111])[C@@H:60]([CH2:47][OH:96])[O:122]3)[C@@H:63]([CH2:50][OH:99])[O:125]2)[C@@H:62]([CH2:49][OH:98])[O:124]1)[C@@H:55](/[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:102])[OH:107] |
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