| Properties | Image |
|---|
| MNX_ID | MNXM29822 |
 |
| reference | lipidmapsM:LMSP0506AJ05 |
| formula | C90H162N4O38 |
| global charge | 0 |
| mol weight | 1908.276 |
| InChIKey | DEZQOPQGKQQKKH-GCHIRAOTSA-N |
| InChI | InChI=1S/C90H162N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(105)94-53(54(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-119-87-75(115)73(113)81(59(46-99)125-87)130-90-78(118)83(132-89-77(117)82(68(108)57(44-97)123-89)131-86-64(92-51(4)102)71(111)67(107)56(43-96)122-86)69(109)61(127-90)49-120-84-65(93-52(5)103)72(112)79(58(45-98)124-84)129-88-76(116)74(114)80(60(47-100)126-88)128-85-63(91-50(3)101)70(110)66(106)55(42-95)121-85/h38,40,53-61,63-90,95-100,104,106-118H,6-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b40-38+/t53-,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-,86-,87+,88-,89+,90-/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[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]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H162N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(105)94-53(54(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-119-87-75(115)73(113)81(59(46-99)125-87)130-90-78(118)83(132-89-77(117)82(68(108)57(44-97)123-89)131-86-64(92-51(4)102)71(111)67(107)56(43-96)122-86)69(109)61(127-90)49-120-84-65(93-52(5)103)72(112)79(58(45-98)124-84)129-88-76(116)74(114)80(60(47-100)126-88)128-85-63(91-50(3)101)70(110)66(106)55(42-95)121-85/h38,40,53-61,63-90,95-100,104,106-118H,6-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b40-38+/t53-,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-,86-,87+,88-,89+,90-/m0/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][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:62](=[N:94][C@@H:53]([CH2:48][O:119][C@H:87]1[C@H:75]([OH:115])[C@@H:73]([OH:113])[C@H:81]([O:130][C@H:90]2[C@H:78]([OH:118])[C@@H:83]([O:132][C@@H:89]3[C@H:77]([OH:117])[C@@H:82]([O:131][C@H:86]4[C@H:64]([N:92]=[C:51]([CH3:4])[OH:102])[C@@H:71]([OH:111])[C@@H:67]([OH:107])[C@@H:56]([CH2:43][OH:96])[O:122]4)[C@@H:68]([OH:108])[C@@H:57]([CH2:44][OH:97])[O:123]3)[C@@H:69]([OH:109])[C@@H:61]([CH2:49][O:120][C@H:84]3[C@H:65]([N:93]=[C:52]([CH3:5])[OH:103])[C@@H:72]([OH:112])[C@H:79]([O:129][C@H:88]4[C@H:76]([OH:116])[C@@H:74]([OH:114])[C@@H:80]([O:128][C@H:85]5[C@H:63]([N:91]=[C:50]([CH3:3])[OH:101])[C@@H:70]([OH:110])[C@@H:66]([OH:106])[C@@H:55]([CH2:42][OH:95])[O:121]5)[C@@H:60]([CH2:47][OH:100])[O:126]4)[C@@H:58]([CH2:45][OH:98])[O:124]3)[O:127]2)[C@@H:59]([CH2:46][OH:99])[O:125]1)[C@@H:54](/[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:104])[OH:105] |
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