| Properties | Image |
|---|
| MNX_ID | MNXM22753 |
 |
| reference | glycosphingo:LZLRJZUPRHDZIX_CVNMTALSSA_M |
| formula | C93H163N4O41 |
| global charge | -1 |
| mol weight | 1993.314 |
| InChIKey | LZLRJZUPRHDZIX-CVNMTALSSA-M |
| InChI | InChI=1S/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(109)97-54(55(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-125-88-79(121)76(118)83(61(47-102)131-88)136-91-80(122)85(71(113)62(132-91)49-126-86-66(95-52(4)104)72(114)81(59(45-100)129-86)134-89-77(119)74(116)69(111)58(44-99)128-89)137-87-67(96-53(5)105)73(115)82(60(46-101)130-87)135-90-78(120)75(117)70(112)63(133-90)50-127-93(92(123)124)42-56(107)65(94-51(3)103)84(138-93)68(110)57(108)43-98/h20-21,38,40,54-63,65-91,98-102,106-108,110-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,123,124)/p-1/b21-20-,40-38+/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+,87-,88+,89-,90-,91-,93+/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[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](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C93H164N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(109)97-54(55(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-125-88-79(121)76(118)83(61(47-102)131-88)136-91-80(122)85(71(113)62(132-91)49-126-86-66(95-52(4)104)72(114)81(59(45-100)129-86)134-89-77(119)74(116)69(111)58(44-99)128-89)137-87-67(96-53(5)105)73(115)82(60(46-101)130-87)135-90-78(120)75(117)70(112)63(133-90)50-127-93(92(123)124)42-56(107)65(94-51(3)103)84(138-93)68(110)57(108)43-98/h20-21,38,40,54-63,65-91,98-102,106-108,110-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,123,124)/b21-20-,40-38+/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+,87-,88+,89-,90-,91-,93+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH: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:64](=[N:97][C@@H:54]([CH2:48][O:125][C@H:88]1[C@H:79]([OH:121])[C@@H:76]([OH:118])[C@H:83]([O:136][C@H:91]2[C@H:80]([OH:122])[C@@H:85]([O:137][C@H:87]3[C@H:67]([N:96]=[C:53]([CH3:5])[OH:105])[C@@H:73]([OH:115])[C@H:82]([O:135][C@H:90]4[C@H:78]([OH:120])[C@@H:75]([OH:117])[C@@H:70]([OH:112])[C@@H:63]([CH2:50][O:127][C@:93]5([C:92](=[O:123])[OH:124])[CH2:42][C@H:56]([OH:107])[C@@H:65]([N:94]=[C:51]([CH3:3])[OH:103])[C@H:84]([C@@H:68]([C@@H:57]([CH2:43][OH:98])[OH:108])[OH:110])[O:138]5)[O:133]4)[C@@H:60]([CH2:46][OH:101])[O:130]3)[C@@H:71]([OH:113])[C@@H:62]([CH2:49][O:126][C@H:86]3[C@H:66]([N:95]=[C:52]([CH3:4])[OH:104])[C@@H:72]([OH:114])[C@H:81]([O:134][C@H:89]4[C@H:77]([OH:119])[C@@H:74]([OH:116])[C@@H:69]([OH:111])[C@@H:58]([CH2:44][OH:99])[O:128]4)[C@@H:59]([CH2:45][OH:100])[O:129]3)[O:132]2)[C@@H:61]([CH2:47][OH:102])[O:131]1)[C@@H:55](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:106])[OH:109] |
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