| Properties | Image |
|---|
| MNX_ID | MNXM23786 |
 |
| reference | lipidmapsM:LMSP0601GH07 |
| formula | C91H161N3O40 |
| global charge | 0 |
| mol weight | 1937.27 |
| InChIKey | RAIOHSYUYIOTPP-LAWNSMCBSA-N |
| InChI | InChI=1S/C91H161N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-121-85-73(115)71(113)77(60(47-99)127-85)128-87-75(117)82(68(110)58(45-97)123-87)132-88-74(116)81(67(109)57(44-96)124-88)131-84-64(93-52(5)102)80(130-86-72(114)70(112)65(107)50(3)122-86)78(61(48-100)126-84)129-89-76(118)83(69(111)59(46-98)125-89)134-91(90(119)120)42-55(104)63(92-51(4)101)79(133-91)66(108)56(105)43-95/h20-21,38,40,50,53-61,63-89,95-100,103-105,107-118H,6-19,22-37,39,41-49H2,1-5H3,(H,92,101)(H,93,102)(H,94,106)(H,119,120)/b21-20-,40-38+/t50-,53+,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+,91+/m1/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](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C91H161N3O40/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-121-85-73(115)71(113)77(60(47-99)127-85)128-87-75(117)82(68(110)58(45-97)123-87)132-88-74(116)81(67(109)57(44-96)124-88)131-84-64(93-52(5)102)80(130-86-72(114)70(112)65(107)50(3)122-86)78(61(48-100)126-84)129-89-76(118)83(69(111)59(46-98)125-89)134-91(90(119)120)42-55(104)63(92-51(4)101)79(133-91)66(108)56(105)43-95/h20-21,38,40,50,53-61,63-89,95-100,103-105,107-118H,6-19,22-37,39,41-49H2,1-5H3,(H,92,101)(H,93,102)(H,94,106)(H,119,120)/b21-20-,40-38+/t50-,53+,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+,91+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH: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]([CH2:49][O:121][C@H:85]1[C@H:73]([OH:115])[C@@H:71]([OH:113])[C@H:77]([O:128][C@H:87]2[C@H:75]([OH:117])[C@@H:82]([O:132][C@@H:88]3[C@H:74]([OH:116])[C@@H:81]([O:131][C@H:84]4[C@H:64]([N:93]=[C:52]([CH3:5])[OH:102])[C@@H:80]([O:130][C@@H:86]5[C@@H:72]([OH:114])[C@H:70]([OH:112])[C@H:65]([OH:107])[C@@H:50]([CH3:3])[O:122]5)[C@H:78]([O:129][C@H:89]5[C@H:76]([OH:118])[C@@H:83]([O:134][C@:91]6([C:90](=[O:119])[OH:120])[CH2:42][C@H:55]([OH:104])[C@@H:63]([N:92]=[C:51]([CH3:4])[OH:101])[C@H:79]([C@@H:66]([C@@H:56]([CH2:43][OH:95])[OH:105])[OH:108])[O:133]6)[C@@H:69]([OH:111])[C@@H:59]([CH2:46][OH:98])[O:125]5)[C@@H:61]([CH2:48][OH:100])[O:126]4)[C@@H:67]([OH:109])[C@@H:57]([CH2:44][OH:96])[O:124]3)[C@@H:68]([OH:110])[C@@H:58]([CH2:45][OH:97])[O:123]2)[C@@H:60]([CH2:47][OH:99])[O:127]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:103])[OH:106] |
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