| Properties | Image |
|---|
| MNX_ID | MNXM22944 |
 |
| reference | lipidmapsM:LMSP0601FG07 |
| formula | C90H158N4O41 |
| global charge | 0 |
| mol weight | 1952.241 |
| InChIKey | AUJFBXWTYXKLCO-IQBIUCONSA-N |
| InChI | InChI=1S/C90H158N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(108)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-74(117)73(116)78(61(47-100)128-84)130-85-75(118)81(69(112)57(43-96)125-85)131-83-67(91-51(3)103)72(115)77(60(46-99)127-83)129-86-76(119)82(70(113)58(44-97)126-86)135-90(88(122)123)41-55(106)66(94-64(110)49-102)80(134-90)71(114)59(45-98)132-89(87(120)121)40-54(105)65(93-63(109)48-101)79(133-89)68(111)56(107)42-95/h18-19,36,38,52-61,65-86,95-102,104-107,111-119H,4-17,20-35,37,39-50H2,1-3H3,(H,91,103)(H,92,108)(H,93,109)(H,94,110)(H,120,121)(H,122,123)/b19-18-,38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82-,83-,84+,85-,86-,89+,90-/m0/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](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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C90H158N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(108)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-74(117)73(116)78(61(47-100)128-84)130-85-75(118)81(69(112)57(43-96)125-85)131-83-67(91-51(3)103)72(115)77(60(46-99)127-83)129-86-76(119)82(70(113)58(44-97)126-86)135-90(88(122)123)41-55(106)66(94-64(110)49-102)80(134-90)71(114)59(45-98)132-89(87(120)121)40-54(105)65(93-63(109)48-101)79(133-89)68(111)56(107)42-95/h18-19,36,38,52-61,65-86,95-102,104-107,111-119H,4-17,20-35,37,39-50H2,1-3H3,(H,91,103)(H,92,108)(H,93,109)(H,94,110)(H,120,121)(H,122,123)/b19-18-,38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82-,83-,84+,85-,86-,89+,90-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16]/[CH:18]=[CH:19]\[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:62](=[N:92][C@@H:52]([CH2:50][O:124][C@H:84]1[C@H:74]([OH:117])[C@@H:73]([OH:116])[C@H:78]([O:130][C@H:85]2[C@H:75]([OH:118])[C@@H:81]([O:131][C@H:83]3[C@H:67]([N:91]=[C:51]([CH3:3])[OH:103])[C@@H:72]([OH:115])[C@@H:77]([O:129][C@H:86]4[C@H:76]([OH:119])[C@@H:82]([O:135][C@:90]5([C:88](=[O:122])[OH:123])[CH2:41][C@H:55]([OH:106])[C@@H:66]([N:94]=[C:64]([CH2:49][OH:102])[OH:110])[C@H:80]([C@@H:71]([C@@H:59]([CH2:45][OH:98])[O:132][C@:89]6([C:87](=[O:120])[OH:121])[CH2:40][C@H:54]([OH:105])[C@@H:65]([N:93]=[C:63]([CH2:48][OH:101])[OH:109])[C@H:79]([C@@H:68]([C@@H:56]([CH2:42][OH:95])[OH:107])[OH:111])[O:133]6)[OH:114])[O:134]5)[C@@H:70]([OH:113])[C@@H:58]([CH2:44][OH:97])[O:126]4)[C@@H:60]([CH2:46][OH:99])[O:127]3)[C@@H:69]([OH:112])[C@@H:57]([CH2:43][OH:96])[O:125]2)[C@@H:61]([CH2:47][OH:100])[O:128]1)[C@@H:53](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH2:5][CH3:2])[OH:104])[OH:108] |
|