| Properties | Image |
|---|
| MNX_ID | MNXM28024 |
 |
| reference | lipidmapsM:LMSP0505BB02 |
| formula | C108H190N4O55 |
| global charge | 0 |
| mol weight | 2424.681 |
| InChIKey | YXWOGZUHTHCMLX-LAFJMHHBSA-N |
| InChI | InChI=1S/C108H190N4O55/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-64(125)112-54(55(124)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)47-146-101-84(142)79(137)88(60(43-117)157-101)158-106-85(143)95(72(130)57(40-114)151-106)165-99-66(110-52(7)122)93(163-103-81(139)76(134)69(127)49(4)148-103)90(62(45-119)155-99)160-108-87(145)97(74(132)59(42-116)153-108)167-100-67(111-53(8)123)94(164-104-82(140)77(135)70(128)50(5)149-104)91(63(46-120)156-100)161-107-86(144)96(73(131)58(41-115)152-107)166-98-65(109-51(6)121)92(162-102-80(138)75(133)68(126)48(3)147-102)89(61(44-118)154-98)159-105-83(141)78(136)71(129)56(39-113)150-105/h35,37,48-50,54-63,65-108,113-120,124,126-145H,9-34,36,38-47H2,1-8H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b37-35+/t48-,49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,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-,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]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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C108H190N4O55/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-64(125)112-54(55(124)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)47-146-101-84(142)79(137)88(60(43-117)157-101)158-106-85(143)95(72(130)57(40-114)151-106)165-99-66(110-52(7)122)93(163-103-81(139)76(134)69(127)49(4)148-103)90(62(45-119)155-99)160-108-87(145)97(74(132)59(42-116)153-108)167-100-67(111-53(8)123)94(164-104-82(140)77(135)70(128)50(5)149-104)91(63(46-120)156-100)161-107-86(144)96(73(131)58(41-115)152-107)166-98-65(109-51(6)121)92(162-102-80(138)75(133)68(126)48(3)147-102)89(61(44-118)154-98)159-105-83(141)78(136)71(129)56(39-113)150-105/h35,37,48-50,54-63,65-108,113-120,124,126-145H,9-34,36,38-47H2,1-8H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b37-35+/t48-,49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,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-,93-,94-,95+,96+,97+,98+,99+,100+,101-,102-,103-,104-,105+,106+,107+,108+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:64](=[N:112][C@@H:54]([CH2:47][O:146][C@H:101]1[C@H:84]([OH:142])[C@@H:79]([OH:137])[C@H:88]([O:158][C@H:106]2[C@H:85]([OH:143])[C@@H:95]([O:165][C@H:99]3[C@H:66]([N:110]=[C:52]([CH3:7])[OH:122])[C@@H:93]([O:163][C@@H:103]4[C@@H:81]([OH:139])[C@H:76]([OH:134])[C@H:69]([OH:127])[C@@H:49]([CH3:4])[O:148]4)[C@H:90]([O:160][C@H:108]4[C@H:87]([OH:145])[C@@H:97]([O:167][C@H:100]5[C@H:67]([N:111]=[C:53]([CH3:8])[OH:123])[C@@H:94]([O:164][C@@H:104]6[C@@H:82]([OH:140])[C@H:77]([OH:135])[C@H:70]([OH:128])[C@@H:50]([CH3:5])[O:149]6)[C@H:91]([O:161][C@H:107]6[C@H:86]([OH:144])[C@@H:96]([O:166][C@H:98]7[C@H:65]([N:109]=[C:51]([CH3:6])[OH:121])[C@@H:92]([O:162][C@@H:102]8[C@@H:80]([OH:138])[C@H:75]([OH:133])[C@H:68]([OH:126])[C@@H:48]([CH3:3])[O:147]8)[C@H:89]([O:159][C@H:105]8[C@H:83]([OH:141])[C@@H:78]([OH:136])[C@@H:71]([OH:129])[C@@H:56]([CH2:39][OH:113])[O:150]8)[C@@H:61]([CH2:44][OH:118])[O:154]7)[C@@H:73]([OH:131])[C@@H:58]([CH2:41][OH:115])[O:152]6)[C@@H:63]([CH2:46][OH:120])[O:156]5)[C@@H:74]([OH:132])[C@@H:59]([CH2:42][OH:116])[O:153]4)[C@@H:62]([CH2:45][OH:119])[O:155]3)[C@@H:72]([OH:130])[C@@H:57]([CH2:40][OH:114])[O:151]2)[C@@H:60]([CH2:43][OH:117])[O:157]1)[C@@H:55](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:124])[OH:125] |
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