| Properties | Image |
|---|
| MNX_ID | MNXM28470 |
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| reference | glycosphingo:QBHSWKSTQBKWQT_BHEFFFDTSA_M |
| formula | C89H157N4O41 |
| global charge | -1 |
| mol weight | 1939.222 |
| InChIKey | QBHSWKSTQBKWQT-BHEFFFDTSA-M |
| InChI | InChI=1S/C89H158N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(107)93-50(51(104)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-121-84-71(115)70(114)76(59(45-100)127-84)129-86-72(116)79(66(110)55(41-96)124-86)131-82-62(91-48(4)102)69(113)75(58(44-99)126-82)128-85-73(117)80(67(111)56(42-97)123-85)132-83-63(92-49(5)103)77(65(109)54(40-95)122-83)130-87-74(118)81(68(112)57(43-98)125-87)134-89(88(119)120)38-52(105)61(90-47(3)101)78(133-89)64(108)53(106)39-94/h34,36,50-59,61-87,94-100,104-106,108-118H,6-33,35,37-46H2,1-5H3,(H,90,101)(H,91,102)(H,92,103)(H,93,107)(H,119,120)/p-1/b36-34+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84+,85-,86-,87-,89-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C89H158N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(107)93-50(51(104)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-121-84-71(115)70(114)76(59(45-100)127-84)129-86-72(116)79(66(110)55(41-96)124-86)131-82-62(91-48(4)102)69(113)75(58(44-99)126-82)128-85-73(117)80(67(111)56(42-97)123-85)132-83-63(92-49(5)103)77(65(109)54(40-95)122-83)130-87-74(118)81(68(112)57(43-98)125-87)134-89(88(119)120)38-52(105)61(90-47(3)101)78(133-89)64(108)53(106)39-94/h34,36,50-59,61-87,94-100,104-106,108-118H,6-33,35,37-46H2,1-5H3,(H,90,101)(H,91,102)(H,92,103)(H,93,107)(H,119,120)/b36-34+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84+,85-,86-,87-,89-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:60](=[N:93][C@@H:50]([CH2:46][O:121][C@H:84]1[C@H:71]([OH:115])[C@@H:70]([OH:114])[C@H:76]([O:129][C@H:86]2[C@H:72]([OH:116])[C@@H:79]([O:131][C@H:82]3[C@H:62]([N:91]=[C:48]([CH3:4])[OH:102])[C@@H:69]([OH:113])[C@H:75]([O:128][C@H:85]4[C@H:73]([OH:117])[C@@H:80]([O:132][C@H:83]5[C@H:63]([N:92]=[C:49]([CH3:5])[OH:103])[C@@H:77]([O:130][C@H:87]6[C@H:74]([OH:118])[C@@H:81]([O:134][C@:89]7([C:88](=[O:119])[OH:120])[CH2:38][C@H:52]([OH:105])[C@@H:61]([N:90]=[C:47]([CH3:3])[OH:101])[C@H:78]([C@@H:64]([C@@H:53]([CH2:39][OH:94])[OH:106])[OH:108])[O:133]7)[C@@H:68]([OH:112])[C@@H:57]([CH2:43][OH:98])[O:125]6)[C@H:65]([OH:109])[C@@H:54]([CH2:40][OH:95])[O:122]5)[C@@H:67]([OH:111])[C@@H:56]([CH2:42][OH:97])[O:123]4)[C@@H:58]([CH2:44][OH:99])[O:126]3)[C@@H:66]([OH:110])[C@@H:55]([CH2:41][OH:96])[O:124]2)[C@@H:59]([CH2:45][OH:100])[O:127]1)[C@@H:51](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:104])[OH:107] |
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