| Properties | Image |
|---|
| MNX_ID | MNXM27630 |
 |
| reference | lipidmapsM:LMSP0505BC08 |
| formula | C110H194N4O51 |
| global charge | 0 |
| mol weight | 2388.739 |
| InChIKey | ZZFRMVPYTVYJGU-MYEKJUSLSA-N |
| InChI | InChI=1S/C110H194N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-88(142)84(138)93(67(51-120)156-104)158-109-89(143)98(77(131)63(47-116)151-109)163-101-71(111-57(5)123)80(134)92(66(50-119)153-101)157-108-90(144)99(78(132)64(48-117)150-108)164-103-73(113-59(7)125)97(162-106-86(140)82(136)75(129)56(4)148-106)95(69(53-122)155-103)160-110-91(145)100(79(133)65(49-118)152-110)165-102-72(112-58(6)124)96(161-105-85(139)81(135)74(128)55(3)147-105)94(68(52-121)154-102)159-107-87(141)83(137)76(130)62(46-115)149-107/h22-23,42,44,55-56,60-69,71-110,115-122,126,128-145H,8-21,24-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b23-22-,44-42+/t55-,56-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,109+,110+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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/C110H194N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-70(127)114-60(61(126)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)54-146-104-88(142)84(138)93(67(51-120)156-104)158-109-89(143)98(77(131)63(47-116)151-109)163-101-71(111-57(5)123)80(134)92(66(50-119)153-101)157-108-90(144)99(78(132)64(48-117)150-108)164-103-73(113-59(7)125)97(162-106-86(140)82(136)75(129)56(4)148-106)95(69(53-122)155-103)160-110-91(145)100(79(133)65(49-118)152-110)165-102-72(112-58(6)124)96(161-105-85(139)81(135)74(128)55(3)147-105)94(68(52-121)154-102)159-107-87(141)83(137)76(130)62(46-115)149-107/h22-23,42,44,55-56,60-69,71-110,115-122,126,128-145H,8-21,24-41,43,45-54H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b23-22-,44-42+/t55-,56-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,109+,110+/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][CH2:30][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][CH2:45][C:70](=[N:114][C@@H:60]([CH2:54][O:146][C@H:104]1[C@H:88]([OH:142])[C@@H:84]([OH:138])[C@H:93]([O:158][C@H:109]2[C@H:89]([OH:143])[C@@H:98]([O:163][C@H:101]3[C@H:71]([N:111]=[C:57]([CH3:5])[OH:123])[C@@H:80]([OH:134])[C@H:92]([O:157][C@H:108]4[C@H:90]([OH:144])[C@@H:99]([O:164][C@H:103]5[C@H:73]([N:113]=[C:59]([CH3:7])[OH:125])[C@@H:97]([O:162][C@@H:106]6[C@@H:86]([OH:140])[C@H:82]([OH:136])[C@H:75]([OH:129])[C@@H:56]([CH3:4])[O:148]6)[C@H:95]([O:160][C@H:110]6[C@H:91]([OH:145])[C@@H:100]([O:165][C@H:102]7[C@H:72]([N:112]=[C:58]([CH3:6])[OH:124])[C@@H:96]([O:161][C@@H:105]8[C@@H:85]([OH:139])[C@H:81]([OH:135])[C@H:74]([OH:128])[C@@H:55]([CH3:3])[O:147]8)[C@H:94]([O:159][C@H:107]8[C@H:87]([OH:141])[C@@H:83]([OH:137])[C@@H:76]([OH:130])[C@@H:62]([CH2:46][OH:115])[O:149]8)[C@@H:68]([CH2:52][OH:121])[O:154]7)[C@@H:79]([OH:133])[C@@H:65]([CH2:49][OH:118])[O:152]6)[C@@H:69]([CH2:53][OH:122])[O:155]5)[C@@H:78]([OH:132])[C@@H:64]([CH2:48][OH:117])[O:150]4)[C@@H:66]([CH2:50][OH:119])[O:153]3)[C@@H:77]([OH:131])[C@@H:63]([CH2:47][OH:116])[O:151]2)[C@@H:67]([CH2:51][OH:120])[O:156]1)[C@@H:61](/[CH:44]=[CH:42]/[CH2:40][CH2:38][CH2:36][CH2:34][CH2:32][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:126])[OH:127] |
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