| Properties | Image |
|---|
| MNX_ID | MNXM28977 |
 |
| reference | glycosphingo:QHQLDJUUWSGUPF_OISZXWORSA_M |
| formula | C93H163N4O41 |
| global charge | -1 |
| mol weight | 1993.314 |
| InChIKey | QHQLDJUUWSGUPF-OISZXWORSA-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(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-75(119)74(118)80(63(49-104)131-88)133-90-76(120)83(70(114)59(45-100)128-90)135-86-66(95-52(4)106)73(117)79(62(48-103)130-86)132-89-77(121)84(71(115)60(46-101)127-89)136-87-67(96-53(5)107)81(69(113)58(44-99)126-87)134-91-78(122)85(72(116)61(47-102)129-91)138-93(92(123)124)42-56(109)65(94-51(3)105)82(137-93)68(112)57(110)43-98/h20-21,38,40,54-63,65-91,98-104,108-110,112-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(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](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)[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(111)97-54(55(108)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)50-125-88-75(119)74(118)80(63(49-104)131-88)133-90-76(120)83(70(114)59(45-100)128-90)135-86-66(95-52(4)106)73(117)79(62(48-103)130-86)132-89-77(121)84(71(115)60(46-101)127-89)136-87-67(96-53(5)107)81(69(113)58(44-99)126-87)134-91-78(122)85(72(116)61(47-102)129-91)138-93(92(123)124)42-56(109)65(94-51(3)105)82(137-93)68(112)57(110)43-98/h20-21,38,40,54-63,65-91,98-104,108-110,112-122H,6-19,22-37,39,41-50H2,1-5H3,(H,94,105)(H,95,106)(H,96,107)(H,97,111)(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 |
 |
| 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]([CH2:50][O:125][C@H:88]1[C@H:75]([OH:119])[C@@H:74]([OH:118])[C@H:80]([O:133][C@H:90]2[C@H:76]([OH:120])[C@@H:83]([O:135][C@H:86]3[C@H:66]([N:95]=[C:52]([CH3:4])[OH:106])[C@@H:73]([OH:117])[C@H:79]([O:132][C@H:89]4[C@H:77]([OH:121])[C@@H:84]([O:136][C@H:87]5[C@H:67]([N:96]=[C:53]([CH3:5])[OH:107])[C@@H:81]([O:134][C@H:91]6[C@H:78]([OH:122])[C@@H:85]([O:138][C@:93]7([C:92](=[O:123])[OH:124])[CH2:42][C@H:56]([OH:109])[C@@H:65]([N:94]=[C:51]([CH3:3])[OH:105])[C@H:82]([C@@H:68]([C@@H:57]([CH2:43][OH:98])[OH:110])[OH:112])[O:137]7)[C@@H:72]([OH:116])[C@@H:61]([CH2:47][OH:102])[O:129]6)[C@H:69]([OH:113])[C@@H:58]([CH2:44][OH:99])[O:126]5)[C@@H:71]([OH:115])[C@@H:60]([CH2:46][OH:101])[O:127]4)[C@@H:62]([CH2:48][OH:103])[O:130]3)[C@@H:70]([OH:114])[C@@H:59]([CH2:45][OH:100])[O:128]2)[C@@H:63]([CH2:49][OH:104])[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:108])[OH:111] |
|