| Properties | Image |
|---|
| MNX_ID | MNXM1103009 |
 |
| reference | glycosphingo:PDNHHCBDKIIWBC_GPNMQUNMSA_N |
| formula | C90H160N4O38 |
| global charge | 0 |
| mol weight | 1906.26 |
| InChIKey | PDNHHCBDKIIWBC-GPNMQUNMSA-N |
| InChI | InChI=1S/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(105)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-119-87-75(116)72(113)78(59(46-99)124-87)127-89-76(117)73(114)79(60(47-100)125-89)128-90-77(118)83(132-86-64(92-51(4)103)81(68(109)57(44-97)122-86)130-84-63(91-50(3)102)70(111)66(107)55(42-95)120-84)80(61(48-101)126-90)129-85-65(93-52(5)104)82(69(110)58(45-98)121-85)131-88-74(115)71(112)67(108)56(43-96)123-88/h20-21,38,40,53-61,63-90,95-101,105,107-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b21-20-,40-38+/t53-,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 | 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]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]5O)[C@H]4NC(C)=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]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(105)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-119-87-75(116)72(113)78(59(46-99)124-87)127-89-76(117)73(114)79(60(47-100)125-89)128-90-77(118)83(132-86-64(92-51(4)103)81(68(109)57(44-97)122-86)130-84-63(91-50(3)102)70(111)66(107)55(42-95)120-84)80(61(48-101)126-90)129-85-65(93-52(5)104)82(69(110)58(45-98)121-85)131-88-74(115)71(112)67(108)56(43-96)123-88/h20-21,38,40,53-61,63-90,95-101,105,107-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b21-20-,40-38+/t53-,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]/[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:62](=[N:94][C@@H:53]([CH2:49][O:119][C@H:87]1[C@H:75]([OH:116])[C@@H:72]([OH:113])[C@H:78]([O:127][C@H:89]2[C@H:76]([OH:117])[C@@H:73]([OH:114])[C@@H:79]([O:128][C@@H:90]3[C@H:77]([OH:118])[C@@H:83]([O:132][C@H:86]4[C@H:64]([N:92]=[C:51]([CH3:4])[OH:103])[C@@H:81]([O:130][C@@H:84]5[C@H:63]([N:91]=[C:50]([CH3:3])[OH:102])[C@@H:70]([OH:111])[C@@H:66]([OH:107])[C@@H:55]([CH2:42][OH:95])[O:120]5)[C@@H:68]([OH:109])[C@@H:57]([CH2:44][OH:97])[O:122]4)[C@@H:80]([O:129][C@H:85]4[C@H:65]([N:93]=[C:52]([CH3:5])[OH:104])[C@@H:82]([O:131][C@H:88]5[C@H:74]([OH:115])[C@@H:71]([OH:112])[C@@H:67]([OH:108])[C@@H:56]([CH2:43][OH:96])[O:123]5)[C@@H:69]([OH:110])[C@@H:58]([CH2:45][OH:98])[O:121]4)[C@@H:61]([CH2:48][OH:101])[O:126]3)[C@@H:60]([CH2:47][OH:100])[O:125]2)[C@@H:59]([CH2:46][OH:99])[O:124]1)[C@@H:54](/[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:105])[OH:106] |
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