| Properties | Image |
|---|
| MNX_ID | MNXM28022 |
 |
| reference | lipidmapsM:LMSP0502AJ07 |
| formula | C88H157N3O37 |
| global charge | 0 |
| mol weight | 1849.208 |
| InChIKey | WSIYUDPKJWBBGU-UZYGKEDYSA-N |
| InChI | InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)76(58(46-96)121-84)123-86-74(113)71(110)77(59(47-97)122-86)124-87-75(114)79(66(105)56(44-94)119-87)126-83-62(90-51(5)99)78(65(104)55(43-93)118-83)125-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-82-61(89-50(4)98)68(107)64(103)54(42-92)117-82/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49-,52+,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]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)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)76(58(46-96)121-84)123-86-74(113)71(110)77(59(47-97)122-86)124-87-75(114)79(66(105)56(44-94)119-87)126-83-62(90-51(5)99)78(65(104)55(43-93)118-83)125-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-82-61(89-50(4)98)68(107)64(103)54(42-92)117-82/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49-,52+,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][CH2:6][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:60](=[N:91][C@@H:52]([CH2:48][O:115][C@H:84]1[C@H:73]([OH:112])[C@@H:70]([OH:109])[C@H:76]([O:123][C@H:86]2[C@H:74]([OH:113])[C@@H:71]([OH:110])[C@@H:77]([O:124][C@@H:87]3[C@H:75]([OH:114])[C@@H:79]([O:126][C@H:83]4[C@H:62]([N:90]=[C:51]([CH3:5])[OH:99])[C@@H:78]([O:125][C@H:88]5[C@H:81]([O:128][C@@H:85]6[C@@H:72]([OH:111])[C@H:69]([OH:108])[C@H:63]([OH:102])[C@@H:49]([CH3:3])[O:116]6)[C@@H:80]([O:127][C@@H:82]6[C@H:61]([N:89]=[C:50]([CH3:4])[OH:98])[C@@H:68]([OH:107])[C@@H:64]([OH:103])[C@@H:54]([CH2:42][OH:92])[O:117]6)[C@@H:67]([OH:106])[C@@H:57]([CH2:45][OH:95])[O:120]5)[C@@H:65]([OH:104])[C@@H:55]([CH2:43][OH:93])[O:118]4)[C@@H:66]([OH:105])[C@@H:56]([CH2:44][OH:94])[O:119]3)[C@@H:59]([CH2:47][OH:97])[O:122]2)[C@@H:58]([CH2:46][OH:96])[O:121]1)[C@@H:53](/[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:100])[OH:101] |
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