| Properties | Image |
|---|
| MNX_ID | MNXM26590 |
 |
| reference | lipidmapsM:LMSP0505CT04 |
| formula | C108H191N5O52 |
| global charge | 0 |
| mol weight | 2391.699 |
| InChIKey | PTDDJIHNHDOGMT-OJBHUBRESA-N |
| InChI | InChI=1S/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(128)113-57(58(127)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-146-103-86(142)84(140)93(67(50-122)156-103)159-107-89(145)96(77(133)62(45-117)151-107)163-101-71(111-55(6)125)81(137)91(65(48-120)154-101)157-105-87(143)94(75(131)60(43-115)149-105)161-100-70(110-54(5)124)80(136)90(64(47-119)153-100)158-106-88(144)95(76(132)61(44-116)150-106)162-102-72(112-56(7)126)82(138)92(66(49-121)155-102)160-108-98(165-104-85(141)83(139)73(129)52(3)147-104)97(78(134)63(46-118)152-108)164-99-69(109-53(4)123)79(135)74(130)59(42-114)148-99/h38,40,52,57-67,69-108,114-122,127,129-145H,8-37,39,41-51H2,1-7H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b40-38+/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,107+,108+/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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C108H191N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(128)113-57(58(127)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-146-103-86(142)84(140)93(67(50-122)156-103)159-107-89(145)96(77(133)62(45-117)151-107)163-101-71(111-55(6)125)81(137)91(65(48-120)154-101)157-105-87(143)94(75(131)60(43-115)149-105)161-100-70(110-54(5)124)80(136)90(64(47-119)153-100)158-106-88(144)95(76(132)61(44-116)150-106)162-102-72(112-56(7)126)82(138)92(66(49-121)155-102)160-108-98(165-104-85(141)83(139)73(129)52(3)147-104)97(78(134)63(46-118)152-108)164-99-69(109-53(4)123)79(135)74(130)59(42-114)148-99/h38,40,52,57-67,69-108,114-122,127,129-145H,8-37,39,41-51H2,1-7H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,128)/b40-38+/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,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+,107+,108+/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][CH2:26][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][C:68](=[N:113][C@@H:57]([CH2:51][O:146][C@H:103]1[C@H:86]([OH:142])[C@@H:84]([OH:140])[C@H:93]([O:159][C@H:107]2[C@H:89]([OH:145])[C@@H:96]([O:163][C@H:101]3[C@H:71]([N:111]=[C:55]([CH3:6])[OH:125])[C@@H:81]([OH:137])[C@H:91]([O:157][C@H:105]4[C@H:87]([OH:143])[C@@H:94]([O:161][C@H:100]5[C@H:70]([N:110]=[C:54]([CH3:5])[OH:124])[C@@H:80]([OH:136])[C@H:90]([O:158][C@H:106]6[C@H:88]([OH:144])[C@@H:95]([O:162][C@H:102]7[C@H:72]([N:112]=[C:56]([CH3:7])[OH:126])[C@@H:82]([OH:138])[C@H:92]([O:160][C@H:108]8[C@H:98]([O:165][C@@H:104]9[C@@H:85]([OH:141])[C@H:83]([OH:139])[C@H:73]([OH:129])[C@@H:52]([CH3:3])[O:147]9)[C@@H:97]([O:164][C@@H:99]9[C@H:69]([N:109]=[C:53]([CH3:4])[OH:123])[C@@H:79]([OH:135])[C@@H:74]([OH:130])[C@@H:59]([CH2:42][OH:114])[O:148]9)[C@@H:78]([OH:134])[C@@H:63]([CH2:46][OH:118])[O:152]8)[C@@H:66]([CH2:49][OH:121])[O:155]7)[C@@H:76]([OH:132])[C@@H:61]([CH2:44][OH:116])[O:150]6)[C@@H:64]([CH2:47][OH:119])[O:153]5)[C@@H:75]([OH:131])[C@@H:60]([CH2:43][OH:115])[O:149]4)[C@@H:65]([CH2:48][OH:120])[O:154]3)[C@@H:77]([OH:133])[C@@H:62]([CH2:45][OH:117])[O:151]2)[C@@H:67]([CH2:50][OH:122])[O:156]1)[C@@H:58](/[CH:40]=[CH:38]/[CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:127])[OH:128] |
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