| Properties | Image |
|---|
| MNX_ID | MNXM23471 |
 |
| reference | lipidmapsM:LMSP0505BC07 |
| formula | C108H190N4O51 |
| global charge | 0 |
| mol weight | 2360.685 |
| InChIKey | WPOSIZGGKRRZSK-RVNNGPKNSA-N |
| InChI | InChI=1S/C108H190N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-144-102-86(140)82(136)91(65(49-118)154-102)156-107-87(141)96(75(129)61(45-114)149-107)161-99-69(109-55(5)121)78(132)90(64(48-117)151-99)155-106-88(142)97(76(130)62(46-115)148-106)162-101-71(111-57(7)123)95(160-104-84(138)80(134)73(127)54(4)146-104)93(67(51-120)153-101)158-108-89(143)98(77(131)63(47-116)150-108)163-100-70(110-56(6)122)94(159-103-83(137)79(133)72(126)53(3)145-103)92(66(50-119)152-100)157-105-85(139)81(135)74(128)60(44-113)147-105/h22-23,40,42,53-54,58-67,69-108,113-120,124,126-143H,8-21,24-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b23-22-,42-40+/t53-,54-,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 | 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](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]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O[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](O)[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/C108H190N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(125)112-58(59(124)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-144-102-86(140)82(136)91(65(49-118)154-102)156-107-87(141)96(75(129)61(45-114)149-107)161-99-69(109-55(5)121)78(132)90(64(48-117)151-99)155-106-88(142)97(76(130)62(46-115)148-106)162-101-71(111-57(7)123)95(160-104-84(138)80(134)73(127)54(4)146-104)93(67(51-120)153-101)158-108-89(143)98(77(131)63(47-116)150-108)163-100-70(110-56(6)122)94(159-103-83(137)79(133)72(126)53(3)145-103)92(66(50-119)152-100)157-105-85(139)81(135)74(128)60(44-113)147-105/h22-23,40,42,53-54,58-67,69-108,113-120,124,126-143H,8-21,24-39,41,43-52H2,1-7H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b23-22-,42-40+/t53-,54-,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]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:68](=[N:112][C@@H:58]([CH2:52][O:144][C@H:102]1[C@H:86]([OH:140])[C@@H:82]([OH:136])[C@H:91]([O:156][C@H:107]2[C@H:87]([OH:141])[C@@H:96]([O:161][C@H:99]3[C@H:69]([N:109]=[C:55]([CH3:5])[OH:121])[C@@H:78]([OH:132])[C@H:90]([O:155][C@H:106]4[C@H:88]([OH:142])[C@@H:97]([O:162][C@H:101]5[C@H:71]([N:111]=[C:57]([CH3:7])[OH:123])[C@@H:95]([O:160][C@@H:104]6[C@@H:84]([OH:138])[C@H:80]([OH:134])[C@H:73]([OH:127])[C@@H:54]([CH3:4])[O:146]6)[C@H:93]([O:158][C@H:108]6[C@H:89]([OH:143])[C@@H:98]([O:163][C@H:100]7[C@H:70]([N:110]=[C:56]([CH3:6])[OH:122])[C@@H:94]([O:159][C@@H:103]8[C@@H:83]([OH:137])[C@H:79]([OH:133])[C@H:72]([OH:126])[C@@H:53]([CH3:3])[O:145]8)[C@H:92]([O:157][C@H:105]8[C@H:85]([OH:139])[C@@H:81]([OH:135])[C@@H:74]([OH:128])[C@@H:60]([CH2:44][OH:113])[O:147]8)[C@@H:66]([CH2:50][OH:119])[O:152]7)[C@@H:77]([OH:131])[C@@H:63]([CH2:47][OH:116])[O:150]6)[C@@H:67]([CH2:51][OH:120])[O:153]5)[C@@H:76]([OH:130])[C@@H:62]([CH2:46][OH:115])[O:148]4)[C@@H:64]([CH2:48][OH:117])[O:151]3)[C@@H:75]([OH:129])[C@@H:61]([CH2:45][OH:114])[O:149]2)[C@@H:65]([CH2:49][OH:118])[O:154]1)[C@@H:59](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:124])[OH:125] |
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