| Properties | Image |
|---|
| MNX_ID | MNXM25218 |
 |
| reference | lipidmapsM:LMSP0601BD06 |
| formula | C87H157N3O35 |
| global charge | 0 |
| mol weight | 1805.199 |
| InChIKey | ONKJACFSSBYSPS-NTLNFWEMSA-N |
| InChI | InChI=1S/C87H157N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(98)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-114-82-73(110)71(108)75(60(48-94)118-82)120-84-74(111)79(125-87(86(112)113)44-56(99)63(88-52(4)96)78(124-87)66(103)57(100)45-91)76(61(49-95)119-84)121-81-64(89-53(5)97)77(68(105)59(47-93)116-81)122-85-80(70(107)67(104)58(46-92)117-85)123-83-72(109)69(106)65(102)51(3)115-83/h40,42,51,54-61,63-85,91-95,98-100,102-111H,6-39,41,43-50H2,1-5H3,(H,88,96)(H,89,97)(H,90,101)(H,112,113)/b42-40+/t51-,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+,87+/m1/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]4O[C@H](CO)[C@H](O)[C@H](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](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C87H157N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-62(101)90-54(55(98)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-114-82-73(110)71(108)75(60(48-94)118-82)120-84-74(111)79(125-87(86(112)113)44-56(99)63(88-52(4)96)78(124-87)66(103)57(100)45-91)76(61(49-95)119-84)121-81-64(89-53(5)97)77(68(105)59(47-93)116-81)122-85-80(70(107)67(104)58(46-92)117-85)123-83-72(109)69(106)65(102)51(3)115-83/h40,42,51,54-61,63-85,91-95,98-100,102-111H,6-39,41,43-50H2,1-5H3,(H,88,96)(H,89,97)(H,90,101)(H,112,113)/b42-40+/t51-,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+,87+/m1/s1 |
 |
| 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:62](=[N:90][C@@H:54]([CH2:50][O:114][C@H:82]1[C@H:73]([OH:110])[C@@H:71]([OH:108])[C@H:75]([O:120][C@H:84]2[C@H:74]([OH:111])[C@@H:79]([O:125][C@:87]3([C:86](=[O:112])[OH:113])[CH2:44][C@H:56]([OH:99])[C@@H:63]([N:88]=[C:52]([CH3:4])[OH:96])[C@H:78]([C@@H:66]([C@@H:57]([CH2:45][OH:91])[OH:100])[OH:103])[O:124]3)[C@@H:76]([O:121][C@H:81]3[C@H:64]([N:89]=[C:53]([CH3:5])[OH:97])[C@@H:77]([O:122][C@H:85]4[C@H:80]([O:123][C@@H:83]5[C@@H:72]([OH:109])[C@H:69]([OH:106])[C@H:65]([OH:102])[C@@H:51]([CH3:3])[O:115]5)[C@@H:70]([OH:107])[C@@H:67]([OH:104])[C@@H:58]([CH2:46][OH:92])[O:117]4)[C@@H:68]([OH:105])[C@@H:59]([CH2:47][OH:93])[O:116]3)[C@@H:61]([CH2:49][OH:95])[O:119]2)[C@@H:60]([CH2:48][OH:94])[O:118]1)[C@@H:55](/[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:98])[OH:101] |
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