| Properties | Image |
|---|
| MNX_ID | MNXM24971 |
 |
| reference | lipidmapsM:LMSP0601DM04 |
| formula | C91H162N4O40 |
| global charge | 0 |
| mol weight | 1952.285 |
| InChIKey | KWLAFISCUGIHKP-RCPVEJDTSA-N |
| InChI | InChI=1S/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(107)95-53(54(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-122-86-75(117)73(115)78(59(45-99)128-86)130-88-76(118)82(70(112)61(129-88)48-123-84-64(93-51(5)102)71(113)68(110)57(43-97)125-84)133-85-65(94-52(6)103)81(79(60(46-100)127-85)131-87-74(116)72(114)66(108)49(3)124-87)132-89-77(119)83(69(111)58(44-98)126-89)135-91(90(120)121)41-55(105)63(92-50(4)101)80(134-91)67(109)56(106)42-96/h37,39,49,53-61,63-89,96-100,104-106,108-119H,7-36,38,40-48H2,1-6H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,120,121)/b39-37+/t49-,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 | 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](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)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C91H162N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(107)95-53(54(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-122-86-75(117)73(115)78(59(45-99)128-86)130-88-76(118)82(70(112)61(129-88)48-123-84-64(93-51(5)102)71(113)68(110)57(43-97)125-84)133-85-65(94-52(6)103)81(79(60(46-100)127-85)131-87-74(116)72(114)66(108)49(3)124-87)132-89-77(119)83(69(111)58(44-98)126-89)135-91(90(120)121)41-55(105)63(92-50(4)101)80(134-91)67(109)56(106)42-96/h37,39,49,53-61,63-89,96-100,104-106,108-119H,7-36,38,40-48H2,1-6H3,(H,92,101)(H,93,102)(H,94,103)(H,95,107)(H,120,121)/b39-37+/t49-,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][CH2:7][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:62](=[N:95][C@@H:53]([CH2:47][O:122][C@H:86]1[C@H:75]([OH:117])[C@@H:73]([OH:115])[C@H:78]([O:130][C@H:88]2[C@H:76]([OH:118])[C@@H:82]([O:133][C@H:85]3[C@H:65]([N:94]=[C:52]([CH3:6])[OH:103])[C@@H:81]([O:132][C@H:89]4[C@H:77]([OH:119])[C@@H:83]([O:135][C@:91]5([C:90](=[O:120])[OH:121])[CH2:41][C@H:55]([OH:105])[C@@H:63]([N:92]=[C:50]([CH3:4])[OH:101])[C@H:80]([C@@H:67]([C@@H:56]([CH2:42][OH:96])[OH:106])[OH:109])[O:134]5)[C@@H:69]([OH:111])[C@@H:58]([CH2:44][OH:98])[O:126]4)[C@H:79]([O:131][C@@H:87]4[C@@H:74]([OH:116])[C@H:72]([OH:114])[C@H:66]([OH:108])[C@@H:49]([CH3:3])[O:124]4)[C@@H:60]([CH2:46][OH:100])[O:127]3)[C@@H:70]([OH:112])[C@@H:61]([CH2:48][O:123][C@H:84]3[C@H:64]([N:93]=[C:51]([CH3:5])[OH:102])[C@@H:71]([OH:113])[C@H:68]([OH:110])[C@@H:57]([CH2:43][OH:97])[O:125]3)[O:129]2)[C@@H:59]([CH2:45][OH:99])[O:128]1)[C@@H:54](/[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:107] |
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