| Properties | Image |
|---|
| MNX_ID | MNXM26880 |
 |
| reference | lipidmapsM:LMSP0504AH07 |
| formula | C88H157N3O36 |
| global charge | 0 |
| mol weight | 1833.209 |
| InChIKey | UWOOCWMFTYVOIH-UXZOTUISSA-N |
| InChI | InChI=1S/C88H157N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84-74(112)71(109)76(58(46-95)121-84)122-87-75(113)79(66(104)56(44-93)118-87)125-83-62(90-52(6)98)78(77(59(47-96)120-83)123-85-72(110)69(107)63(101)49(3)115-85)124-88-81(127-86-73(111)70(108)64(102)50(4)116-86)80(67(105)57(45-94)119-88)126-82-61(89-51(5)97)68(106)65(103)55(43-92)117-82/h21-22,39,41,49-50,53-59,61-88,92-96,99,101-113H,7-20,23-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b22-21-,41-39+/t49-,50-,53+,54-,55-,56-,57-,58-,59-,61-,62-,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+/m1/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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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/C88H157N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(100)91-53(54(99)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)48-114-84-74(112)71(109)76(58(46-95)121-84)122-87-75(113)79(66(104)56(44-93)118-87)125-83-62(90-52(6)98)78(77(59(47-96)120-83)123-85-72(110)69(107)63(101)49(3)115-85)124-88-81(127-86-73(111)70(108)64(102)50(4)116-86)80(67(105)57(45-94)119-88)126-82-61(89-51(5)97)68(106)65(103)55(43-92)117-82/h21-22,39,41,49-50,53-59,61-88,92-96,99,101-113H,7-20,23-38,40,42-48H2,1-6H3,(H,89,97)(H,90,98)(H,91,100)/b22-21-,41-39+/t49-,50-,53+,54-,55-,56-,57-,58-,59-,61-,62-,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:60](=[N:91][C@@H:53]([CH2:48][O:114][C@H:84]1[C@H:74]([OH:112])[C@@H:71]([OH:109])[C@H:76]([O:122][C@H:87]2[C@H:75]([OH:113])[C@@H:79]([O:125][C@H:83]3[C@H:62]([N:90]=[C:52]([CH3:6])[OH:98])[C@@H:78]([O:124][C@H:88]4[C@H:81]([O:127][C@@H:86]5[C@@H:73]([OH:111])[C@H:70]([OH:108])[C@H:64]([OH:102])[C@@H:50]([CH3:4])[O:116]5)[C@@H:80]([O:126][C@@H:82]5[C@H:61]([N:89]=[C:51]([CH3:5])[OH:97])[C@@H:68]([OH:106])[C@@H:65]([OH:103])[C@@H:55]([CH2:43][OH:92])[O:117]5)[C@@H:67]([OH:105])[C@@H:57]([CH2:45][OH:94])[O:119]4)[C@H:77]([O:123][C@@H:85]4[C@@H:72]([OH:110])[C@H:69]([OH:107])[C@H:63]([OH:101])[C@@H:49]([CH3:3])[O:115]4)[C@@H:59]([CH2:47][OH:96])[O:120]3)[C@@H:66]([OH:104])[C@@H:56]([CH2:44][OH:93])[O:118]2)[C@@H:58]([CH2:46][OH:95])[O:121]1)[C@@H:54](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:99])[OH:100] |
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