| Properties | Image |
|---|
| MNX_ID | MNXM27481 |
 |
| reference | lipidmapsM:LMSP0504AS08 |
| formula | C90H161N3O36 |
| global charge | 0 |
| mol weight | 1861.263 |
| InChIKey | LCRFKVULJBKFGW-BENXNNMCSA-N |
| InChI | InChI=1S/C90H161N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50-116-86-75(113)72(110)78(60(48-97)123-86)124-89-76(114)82(68(106)58(46-95)120-89)129-85-64(92-54(6)100)81(79(61(49-98)122-85)125-87-73(111)70(108)65(103)51(3)117-87)127-90-77(115)83(69(107)59(47-96)121-90)128-84-63(91-53(5)99)80(67(105)57(45-94)119-84)126-88-74(112)71(109)66(104)52(4)118-88/h21-22,41,43,51-52,55-61,63-90,94-98,101,103-115H,7-20,23-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b22-21-,43-41+/t51-,52-,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+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=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/C90H161N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62(102)93-55(56(101)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)50-116-86-75(113)72(110)78(60(48-97)123-86)124-89-76(114)82(68(106)58(46-95)120-89)129-85-64(92-54(6)100)81(79(61(49-98)122-85)125-87-73(111)70(108)65(103)51(3)117-87)127-90-77(115)83(69(107)59(47-96)121-90)128-84-63(91-53(5)99)80(67(105)57(45-94)119-84)126-88-74(112)71(109)66(104)52(4)118-88/h21-22,41,43,51-52,55-61,63-90,94-98,101,103-115H,7-20,23-40,42,44-50H2,1-6H3,(H,91,99)(H,92,100)(H,93,102)/b22-21-,43-41+/t51-,52-,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+/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][CH2:29][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][CH2:44][C:62](=[N:93][C@@H:55]([CH2:50][O:116][C@H:86]1[C@H:75]([OH:113])[C@@H:72]([OH:110])[C@H:78]([O:124][C@H:89]2[C@H:76]([OH:114])[C@@H:82]([O:129][C@H:85]3[C@H:64]([N:92]=[C:54]([CH3:6])[OH:100])[C@@H:81]([O:127][C@H:90]4[C@H:77]([OH:115])[C@@H:83]([O:128][C@H:84]5[C@H:63]([N:91]=[C:53]([CH3:5])[OH:99])[C@@H:80]([O:126][C@@H:88]6[C@@H:74]([OH:112])[C@H:71]([OH:109])[C@H:66]([OH:104])[C@@H:52]([CH3:4])[O:118]6)[C@H:67]([OH:105])[C@@H:57]([CH2:45][OH:94])[O:119]5)[C@@H:69]([OH:107])[C@@H:59]([CH2:47][OH:96])[O:121]4)[C@H:79]([O:125][C@@H:87]4[C@@H:73]([OH:111])[C@H:70]([OH:108])[C@H:65]([OH:103])[C@@H:51]([CH3:3])[O:117]4)[C@@H:61]([CH2:49][OH:98])[O:122]3)[C@@H:68]([OH:106])[C@@H:58]([CH2:46][OH:95])[O:120]2)[C@@H:60]([CH2:48][OH:97])[O:123]1)[C@@H:56](/[CH:43]=[CH:41]/[CH2:39][CH2:37][CH2:35][CH2:33][CH2:31][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:101])[OH:102] |
|