| Properties | Image |
|---|
| MNX_ID | MNXM1058492 |
 |
| reference | glycosphingo:NPYMKHMLRAXWAP_PMXXVMCLSA_N |
| formula | C90H165N3O37 |
| global charge | 0 |
| mol weight | 1881.294 |
| InChIKey | NPYMKHMLRAXWAP-PMXXVMCLSA-N |
| InChI | InChI=1S/C90H165N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)123-86)125-88-76(115)73(112)79(61(49-99)124-88)126-89-77(116)81(68(107)58(46-96)121-89)128-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h51,54-61,63-90,94-99,102,104-116H,6-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/t51-,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+,90-/m0/s1 |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=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@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H165N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(103)93-54(55(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-117-86-75(114)72(111)78(60(48-98)123-86)125-88-76(115)73(112)79(61(49-99)124-88)126-89-77(116)81(68(107)58(46-96)121-89)128-85-64(92-53(5)101)80(67(106)57(45-95)120-85)127-90-83(130-87-74(113)71(110)65(104)51(3)118-87)82(69(108)59(47-97)122-90)129-84-63(91-52(4)100)70(109)66(105)56(44-94)119-84/h51,54-61,63-90,94-99,102,104-116H,6-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,103)/t51-,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+,90-/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][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:62](=[N:93][C@@H:54]([CH2:50][O:117][C@H:86]1[C@H:75]([OH:114])[C@@H:72]([OH:111])[C@H:78]([O:125][C@H:88]2[C@H:76]([OH:115])[C@@H:73]([OH:112])[C@@H:79]([O:126][C@@H:89]3[C@H:77]([OH:116])[C@@H:81]([O:128][C@H:85]4[C@H:64]([N:92]=[C:53]([CH3:5])[OH:101])[C@@H:80]([O:127][C@H:90]5[C@H:83]([O:130][C@H:87]6[C@@H:74]([OH:113])[C@H:71]([OH:110])[C@H:65]([OH:104])[C@H:51]([CH3:3])[O:118]6)[C@@H:82]([O:129][C@@H:84]6[C@H:63]([N:91]=[C:52]([CH3:4])[OH:100])[C@@H:70]([OH:109])[C@@H:66]([OH:105])[C@@H:56]([CH2:44][OH:94])[O:119]6)[C@@H:69]([OH:108])[C@@H:59]([CH2:47][OH:97])[O:122]5)[C@@H:67]([OH:106])[C@@H:57]([CH2:45][OH:95])[O:120]4)[C@@H:68]([OH:107])[C@@H:58]([CH2:46][OH:96])[O:121]3)[C@@H:61]([CH2:49][OH:99])[O:124]2)[C@@H:60]([CH2:48][OH:98])[O:123]1)[C@@H:55]([CH2:42][CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:102])[OH:103] |
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