| Properties | Image |
|---|
| MNX_ID | MNXM22907 |
 |
| reference | glycosphingo:JTZHVSNAYCSLCJ_RGMNZDBISA_M |
| formula | C91H160N5O41 |
| global charge | -1 |
| mol weight | 1980.275 |
| InChIKey | JTZHVSNAYCSLCJ-RGMNZDBISA-M |
| InChI | InChI=1S/C91H161N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(111)96-52(53(108)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-124-87-74(119)73(118)77(59(44-101)128-87)131-88-75(120)82(78(60(45-102)129-88)132-84-64(93-49(4)105)71(116)68(113)56(41-98)125-84)135-86-66(95-51(6)107)80(70(115)58(43-100)127-86)134-89-76(121)83(79(61(46-103)130-89)133-85-65(94-50(5)106)72(117)69(114)57(42-99)126-85)137-91(90(122)123)39-54(109)63(92-48(3)104)81(136-91)67(112)55(110)40-97/h35,37,52-61,63-89,97-103,108-110,112-121H,7-34,36,38-47H2,1-6H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,111)(H,122,123)/p-1/b37-35+/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-,85-,86-,87+,88-,89-,91-/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]3NC(C)=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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C91H161N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-62(111)96-52(53(108)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-124-87-74(119)73(118)77(59(44-101)128-87)131-88-75(120)82(78(60(45-102)129-88)132-84-64(93-49(4)105)71(116)68(113)56(41-98)125-84)135-86-66(95-51(6)107)80(70(115)58(43-100)127-86)134-89-76(121)83(79(61(46-103)130-89)133-85-65(94-50(5)106)72(117)69(114)57(42-99)126-85)137-91(90(122)123)39-54(109)63(92-48(3)104)81(136-91)67(112)55(110)40-97/h35,37,52-61,63-89,97-103,108-110,112-121H,7-34,36,38-47H2,1-6H3,(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,111)(H,122,123)/b37-35+/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-,85-,86-,87+,88-,89-,91-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:62](=[N:96][C@@H:52]([CH2:47][O:124][C@H:87]1[C@H:74]([OH:119])[C@@H:73]([OH:118])[C@H:77]([O:131][C@H:88]2[C@H:75]([OH:120])[C@@H:82]([O:135][C@H:86]3[C@H:66]([N:95]=[C:51]([CH3:6])[OH:107])[C@@H:80]([O:134][C@H:89]4[C@H:76]([OH:121])[C@@H:83]([O:137][C@:91]5([C:90](=[O:122])[OH:123])[CH2:39][C@H:54]([OH:109])[C@@H:63]([N:92]=[C:48]([CH3:3])[OH:104])[C@H:81]([C@@H:67]([C@@H:55]([CH2:40][OH:97])[OH:110])[OH:112])[O:136]5)[C@@H:79]([O:133][C@H:85]5[C@H:65]([N:94]=[C:50]([CH3:5])[OH:106])[C@@H:72]([OH:117])[C@@H:69]([OH:114])[C@@H:57]([CH2:42][OH:99])[O:126]5)[C@@H:61]([CH2:46][OH:103])[O:130]4)[C@H:70]([OH:115])[C@@H:58]([CH2:43][OH:100])[O:127]3)[C@@H:78]([O:132][C@H:84]3[C@H:64]([N:93]=[C:49]([CH3:4])[OH:105])[C@@H:71]([OH:116])[C@@H:68]([OH:113])[C@@H:56]([CH2:41][OH:98])[O:125]3)[C@@H:60]([CH2:45][OH:102])[O:129]2)[C@@H:59]([CH2:44][OH:101])[O:128]1)[C@@H:53](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:108])[OH:111] |
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