| Properties | Image |
|---|
| MNX_ID | MNXM28169 |
 |
| reference | lipidmapsM:LMSP0505AI04 |
| formula | C92H165N3O41 |
| global charge | 0 |
| mol weight | 1969.312 |
| InChIKey | HKZNDHWBWIVIBM-FGBWIQIJSA-N |
| InChI | InChI=1S/C92H165N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-60(105)95-52(53(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-121-87-76(119)73(116)79(59(46-101)129-87)130-90-77(120)81(67(110)56(43-98)125-90)133-85-61(93-50(5)102)69(112)78(58(45-100)128-85)131-92-84(136-89-75(118)71(114)64(107)49(4)123-89)82(68(111)57(44-99)127-92)134-86-62(94-51(6)103)80(66(109)55(42-97)124-86)132-91-83(72(115)65(108)54(41-96)126-91)135-88-74(117)70(113)63(106)48(3)122-88/h37,39,48-49,52-59,61-92,96-101,104,106-120H,7-36,38,40-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,105)/b39-37+/t48-,49-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,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+,91+,92+/m1/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@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[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/C92H165N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-60(105)95-52(53(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-121-87-76(119)73(116)79(59(46-101)129-87)130-90-77(120)81(67(110)56(43-98)125-90)133-85-61(93-50(5)102)69(112)78(58(45-100)128-85)131-92-84(136-89-75(118)71(114)64(107)49(4)123-89)82(68(111)57(44-99)127-92)134-86-62(94-51(6)103)80(66(109)55(42-97)124-86)132-91-83(72(115)65(108)54(41-96)126-91)135-88-74(117)70(113)63(106)48(3)122-88/h37,39,48-49,52-59,61-92,96-101,104,106-120H,7-36,38,40-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,105)/b39-37+/t48-,49-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,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+,91+,92+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:60](=[N:95][C@@H:52]([CH2:47][O:121][C@H:87]1[C@H:76]([OH:119])[C@@H:73]([OH:116])[C@H:79]([O:130][C@H:90]2[C@H:77]([OH:120])[C@@H:81]([O:133][C@H:85]3[C@H:61]([N:93]=[C:50]([CH3:5])[OH:102])[C@@H:69]([OH:112])[C@H:78]([O:131][C@H:92]4[C@H:84]([O:136][C@@H:89]5[C@@H:75]([OH:118])[C@H:71]([OH:114])[C@H:64]([OH:107])[C@@H:49]([CH3:4])[O:123]5)[C@@H:82]([O:134][C@@H:86]5[C@H:62]([N:94]=[C:51]([CH3:6])[OH:103])[C@@H:80]([O:132][C@H:91]6[C@H:83]([O:135][C@@H:88]7[C@@H:74]([OH:117])[C@H:70]([OH:113])[C@H:63]([OH:106])[C@@H:48]([CH3:3])[O:122]7)[C@@H:72]([OH:115])[C@@H:65]([OH:108])[C@@H:54]([CH2:41][OH:96])[O:126]6)[C@@H:66]([OH:109])[C@@H:55]([CH2:42][OH:97])[O:124]5)[C@@H:68]([OH:111])[C@@H:57]([CH2:44][OH:99])[O:127]4)[C@@H:58]([CH2:45][OH:100])[O:128]3)[C@@H:67]([OH:110])[C@@H:56]([CH2:43][OH:98])[O:125]2)[C@@H:59]([CH2:46][OH:101])[O:129]1)[C@@H:53](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:104])[OH:105] |
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