| Properties | Image |
|---|
| MNX_ID | MNXM29916 |
 |
| reference | lipidmapsM:LMSP0601FG04 |
| formula | C88H156N4O41 |
| global charge | 0 |
| mol weight | 1926.203 |
| InChIKey | VEMXJHGIOGOEBV-YSZMDGQUSA-N |
| InChI | InChI=1S/C88H156N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-60(106)90-50(51(102)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)48-122-82-72(115)71(114)76(59(45-98)126-82)128-83-73(116)79(67(110)55(41-94)123-83)129-81-65(89-49(3)101)70(113)75(58(44-97)125-81)127-84-74(117)80(68(111)56(42-95)124-84)133-88(86(120)121)39-53(104)64(92-62(108)47-100)78(132-88)69(112)57(43-96)130-87(85(118)119)38-52(103)63(91-61(107)46-99)77(131-87)66(109)54(105)40-93/h34,36,50-59,63-84,93-100,102-105,109-117H,4-33,35,37-48H2,1-3H3,(H,89,101)(H,90,106)(H,91,107)(H,92,108)(H,118,119)(H,120,121)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80-,81-,82+,83-,84-,87+,88-/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](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(=O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O6)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H156N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-60(106)90-50(51(102)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)48-122-82-72(115)71(114)76(59(45-98)126-82)128-83-73(116)79(67(110)55(41-94)123-83)129-81-65(89-49(3)101)70(113)75(58(44-97)125-81)127-84-74(117)80(68(111)56(42-95)124-84)133-88(86(120)121)39-53(104)64(92-62(108)47-100)78(132-88)69(112)57(43-96)130-87(85(118)119)38-52(103)63(91-61(107)46-99)77(131-87)66(109)54(105)40-93/h34,36,50-59,63-84,93-100,102-105,109-117H,4-33,35,37-48H2,1-3H3,(H,89,101)(H,90,106)(H,91,107)(H,92,108)(H,118,119)(H,120,121)/b36-34+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80-,81-,82+,83-,84-,87+,88-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:60](=[N:90][C@@H:50]([CH2:48][O:122][C@H:82]1[C@H:72]([OH:115])[C@@H:71]([OH:114])[C@H:76]([O:128][C@H:83]2[C@H:73]([OH:116])[C@@H:79]([O:129][C@H:81]3[C@H:65]([N:89]=[C:49]([CH3:3])[OH:101])[C@@H:70]([OH:113])[C@@H:75]([O:127][C@H:84]4[C@H:74]([OH:117])[C@@H:80]([O:133][C@:88]5([C:86](=[O:120])[OH:121])[CH2:39][C@H:53]([OH:104])[C@@H:64]([N:92]=[C:62]([CH2:47][OH:100])[OH:108])[C@H:78]([C@@H:69]([C@@H:57]([CH2:43][OH:96])[O:130][C@:87]6([C:85](=[O:118])[OH:119])[CH2:38][C@H:52]([OH:103])[C@@H:63]([N:91]=[C:61]([CH2:46][OH:99])[OH:107])[C@H:77]([C@@H:66]([C@@H:54]([CH2:40][OH:93])[OH:105])[OH:109])[O:131]6)[OH:112])[O:132]5)[C@@H:68]([OH:111])[C@@H:56]([CH2:42][OH:95])[O:124]4)[C@@H:58]([CH2:44][OH:97])[O:125]3)[C@@H:67]([OH:110])[C@@H:55]([CH2:41][OH:94])[O:123]2)[C@@H:59]([CH2:45][OH:98])[O:126]1)[C@@H:51](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:102])[OH:106] |
|