| Properties | Image |
|---|
| MNX_ID | MNXM22948 |
 |
| reference | lipidmapsM:LMSP0601DM07 |
| formula | C93H164N4O40 |
| global charge | 0 |
| mol weight | 1978.323 |
| InChIKey | FAIBVKOTPGWNFA-MIRLOKDLSA-N |
| InChI | InChI=1S/C93H164N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(109)97-55(56(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-124-88-77(119)75(117)80(61(47-101)130-88)132-90-78(120)84(72(114)63(131-90)50-125-86-66(95-53(5)104)73(115)70(112)59(45-99)127-86)135-87-67(96-54(6)105)83(81(62(48-102)129-87)133-89-76(118)74(116)68(110)51(3)126-89)134-91-79(121)85(71(113)60(46-100)128-91)137-93(92(122)123)43-57(107)65(94-52(4)103)82(136-93)69(111)58(108)44-98/h21-22,39,41,51,55-63,65-91,98-102,106-108,110-121H,7-20,23-38,40,42-50H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,122,123)/b22-21-,41-39+/t51-,55+,56-,57+,58-,59-,60-,61-,62-,63-,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+,91+,93+/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]3O[C@H](CO)[C@@H](O)[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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[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/C93H164N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(109)97-55(56(106)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)49-124-88-77(119)75(117)80(61(47-101)130-88)132-90-78(120)84(72(114)63(131-90)50-125-86-66(95-53(5)104)73(115)70(112)59(45-99)127-86)135-87-67(96-54(6)105)83(81(62(48-102)129-87)133-89-76(118)74(116)68(110)51(3)126-89)134-91-79(121)85(71(113)60(46-100)128-91)137-93(92(122)123)43-57(107)65(94-52(4)103)82(136-93)69(111)58(108)44-98/h21-22,39,41,51,55-63,65-91,98-102,106-108,110-121H,7-20,23-38,40,42-50H2,1-6H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,122,123)/b22-21-,41-39+/t51-,55+,56-,57+,58-,59-,60-,61-,62-,63-,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+,91+,93+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:64](=[N:97][C@@H:55]([CH2:49][O:124][C@H:88]1[C@H:77]([OH:119])[C@@H:75]([OH:117])[C@H:80]([O:132][C@H:90]2[C@H:78]([OH:120])[C@@H:84]([O:135][C@H:87]3[C@H:67]([N:96]=[C:54]([CH3:6])[OH:105])[C@@H:83]([O:134][C@H:91]4[C@H:79]([OH:121])[C@@H:85]([O:137][C@:93]5([C:92](=[O:122])[OH:123])[CH2:43][C@H:57]([OH:107])[C@@H:65]([N:94]=[C:52]([CH3:4])[OH:103])[C@H:82]([C@@H:69]([C@@H:58]([CH2:44][OH:98])[OH:108])[OH:111])[O:136]5)[C@@H:71]([OH:113])[C@@H:60]([CH2:46][OH:100])[O:128]4)[C@H:81]([O:133][C@@H:89]4[C@@H:76]([OH:118])[C@H:74]([OH:116])[C@H:68]([OH:110])[C@@H:51]([CH3:3])[O:126]4)[C@@H:62]([CH2:48][OH:102])[O:129]3)[C@@H:72]([OH:114])[C@@H:63]([CH2:50][O:125][C@H:86]3[C@H:66]([N:95]=[C:53]([CH3:5])[OH:104])[C@@H:73]([OH:115])[C@H:70]([OH:112])[C@@H:59]([CH2:45][OH:99])[O:127]3)[O:131]2)[C@@H:61]([CH2:47][OH:101])[O:130]1)[C@@H:56](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:106])[OH:109] |
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