| Properties | Image |
|---|
| MNX_ID | MNXM25378 |
 |
| reference | glycosphingo:JQFAEZFXCUEKBL_LIZSJZRNSA_M |
| formula | C89H159N4O36 |
| global charge | -1 |
| mol weight | 1861.243 |
| InChIKey | JQFAEZFXCUEKBL-LIZSJZRNSA-M |
| InChI | InChI=1S/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(62(49-98)122-85)125-87-76(115)82(79(63(50-99)123-87)126-83-66(91-53(4)101)71(110)69(108)59(46-95)119-83)127-84-67(92-54(5)102)72(111)77(61(48-97)121-84)124-86-75(114)81(70(109)60(47-96)120-86)129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94/h40,42,55-63,65-87,94-99,103-105,107-115H,6-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/p-1/b42-40+/t55-,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-,89-/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]4O[C@H](CO)[C@H](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](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C89H160N4O36/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(106)93-55(56(103)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-118-85-74(113)73(112)78(62(49-98)122-85)125-87-76(115)82(79(63(50-99)123-87)126-83-66(91-53(4)101)71(110)69(108)59(46-95)119-83)127-84-67(92-54(5)102)72(111)77(61(48-97)121-84)124-86-75(114)81(70(109)60(47-96)120-86)129-89(88(116)117)44-57(104)65(90-52(3)100)80(128-89)68(107)58(105)45-94/h40,42,55-63,65-87,94-99,103-105,107-115H,6-39,41,43-51H2,1-5H3,(H,90,100)(H,91,101)(H,92,102)(H,93,106)(H,116,117)/b42-40+/t55-,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-,89-/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:64](=[N:93][C@@H:55]([CH2:51][O:118][C@H:85]1[C@H:74]([OH:113])[C@@H:73]([OH:112])[C@H:78]([O:125][C@H:87]2[C@H:76]([OH:115])[C@@H:82]([O:127][C@H:84]3[C@H:67]([N:92]=[C:54]([CH3:5])[OH:102])[C@@H:72]([OH:111])[C@H:77]([O:124][C@H:86]4[C@H:75]([OH:114])[C@@H:81]([O:129][C@:89]5([C:88](=[O:116])[OH:117])[CH2:44][C@H:57]([OH:104])[C@@H:65]([N:90]=[C:52]([CH3:3])[OH:100])[C@H:80]([C@@H:68]([C@@H:58]([CH2:45][OH:94])[OH:105])[OH:107])[O:128]5)[C@@H:70]([OH:109])[C@@H:60]([CH2:47][OH:96])[O:120]4)[C@@H:61]([CH2:48][OH:97])[O:121]3)[C@@H:79]([O:126][C@H:83]3[C@H:66]([N:91]=[C:53]([CH3:4])[OH:101])[C@@H:71]([OH:110])[C@@H:69]([OH:108])[C@@H:59]([CH2:46][OH:95])[O:119]3)[C@@H:63]([CH2:50][OH:99])[O:123]2)[C@@H:62]([CH2:49][OH:98])[O:122]1)[C@@H:56](/[CH:42]=[CH: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:103])[OH:106] |
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