| Properties | Image |
|---|
| MNX_ID | MNXM26435 |
 |
| reference | lipidmapsM:LMSP0505CT03 |
| formula | C106H187N5O52 |
| global charge | 0 |
| mol weight | 2363.645 |
| InChIKey | PETQPXSNPVEOLA-DGOBHTGMSA-N |
| InChI | InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(126)111-55(56(125)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-144-101-84(140)82(138)91(65(48-120)154-101)157-105-87(143)94(75(131)60(43-115)149-105)161-99-69(109-53(6)123)79(135)89(63(46-118)152-99)155-103-85(141)92(73(129)58(41-113)147-103)159-98-68(108-52(5)122)78(134)88(62(45-117)151-98)156-104-86(142)93(74(130)59(42-114)148-104)160-100-70(110-54(7)124)80(136)90(64(47-119)153-100)158-106-96(163-102-83(139)81(137)71(127)50(3)145-102)95(76(132)61(44-116)150-106)162-97-67(107-51(4)121)77(133)72(128)57(40-112)146-97/h36,38,50,55-65,67-106,112-120,125,127-143H,8-35,37,39-49H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,126)/b38-36+/t50-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,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+,93+,94+,95+,96-,97-,98+,99+,100+,101-,102-,103+,104+,105+,106+/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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(126)111-55(56(125)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-144-101-84(140)82(138)91(65(48-120)154-101)157-105-87(143)94(75(131)60(43-115)149-105)161-99-69(109-53(6)123)79(135)89(63(46-118)152-99)155-103-85(141)92(73(129)58(41-113)147-103)159-98-68(108-52(5)122)78(134)88(62(45-117)151-98)156-104-86(142)93(74(130)59(42-114)148-104)160-100-70(110-54(7)124)80(136)90(64(47-119)153-100)158-106-96(163-102-83(139)81(137)71(127)50(3)145-102)95(76(132)61(44-116)150-106)162-97-67(107-51(4)121)77(133)72(128)57(40-112)146-97/h36,38,50,55-65,67-106,112-120,125,127-143H,8-35,37,39-49H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,126)/b38-36+/t50-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,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+,93+,94+,95+,96-,97-,98+,99+,100+,101-,102-,103+,104+,105+,106+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:66](=[N:111][C@@H:55]([CH2:49][O:144][C@H:101]1[C@H:84]([OH:140])[C@@H:82]([OH:138])[C@H:91]([O:157][C@H:105]2[C@H:87]([OH:143])[C@@H:94]([O:161][C@H:99]3[C@H:69]([N:109]=[C:53]([CH3:6])[OH:123])[C@@H:79]([OH:135])[C@H:89]([O:155][C@H:103]4[C@H:85]([OH:141])[C@@H:92]([O:159][C@H:98]5[C@H:68]([N:108]=[C:52]([CH3:5])[OH:122])[C@@H:78]([OH:134])[C@H:88]([O:156][C@H:104]6[C@H:86]([OH:142])[C@@H:93]([O:160][C@H:100]7[C@H:70]([N:110]=[C:54]([CH3:7])[OH:124])[C@@H:80]([OH:136])[C@H:90]([O:158][C@H:106]8[C@H:96]([O:163][C@@H:102]9[C@@H:83]([OH:139])[C@H:81]([OH:137])[C@H:71]([OH:127])[C@@H:50]([CH3:3])[O:145]9)[C@@H:95]([O:162][C@@H:97]9[C@H:67]([N:107]=[C:51]([CH3:4])[OH:121])[C@@H:77]([OH:133])[C@@H:72]([OH:128])[C@@H:57]([CH2:40][OH:112])[O:146]9)[C@@H:76]([OH:132])[C@@H:61]([CH2:44][OH:116])[O:150]8)[C@@H:64]([CH2:47][OH:119])[O:153]7)[C@@H:74]([OH:130])[C@@H:59]([CH2:42][OH:114])[O:148]6)[C@@H:62]([CH2:45][OH:117])[O:151]5)[C@@H:73]([OH:129])[C@@H:58]([CH2:41][OH:113])[O:147]4)[C@@H:63]([CH2:46][OH:118])[O:152]3)[C@@H:75]([OH:131])[C@@H:60]([CH2:43][OH:115])[O:149]2)[C@@H:65]([CH2:48][OH:120])[O:154]1)[C@@H:56](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:125])[OH:126] |
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