| Properties | Image |
|---|
| MNX_ID | MNXM27773 |
 |
| reference | lipidmapsM:LMSP0505EC03 |
| formula | C110H194N4O56 |
| global charge | 0 |
| mol weight | 2468.734 |
| InChIKey | GZEVVUHWOVIHHJ-PAZPLXAHSA-N |
| InChI | InChI=1S/C110H194N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(127)114-55(56(126)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-149-103-88(146)84(142)94(64(47-122)160-103)163-107-89(147)95(74(132)59(42-117)154-107)166-101-68(112-53(6)124)78(136)91(62(45-120)158-101)162-108-90(148)96(167-102-69(113-54(7)125)79(137)93(63(46-121)159-102)164-109-98(83(141)73(131)58(41-116)155-109)169-104-85(143)80(138)70(128)50(3)151-104)76(134)65(161-108)49-150-100-67(111-52(5)123)77(135)92(61(44-119)157-100)165-110-99(170-105-86(144)81(139)71(129)51(4)152-105)97(75(133)60(43-118)156-110)168-106-87(145)82(140)72(130)57(40-115)153-106/h36,38,50-51,55-65,67-110,115-122,126,128-148H,8-35,37,39-49H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b38-36+/t50-,51-,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-,107+,108+,109+,110+/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]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](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)[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]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](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/C110H194N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(127)114-55(56(126)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)48-149-103-88(146)84(142)94(64(47-122)160-103)163-107-89(147)95(74(132)59(42-117)154-107)166-101-68(112-53(6)124)78(136)91(62(45-120)158-101)162-108-90(148)96(167-102-69(113-54(7)125)79(137)93(63(46-121)159-102)164-109-98(83(141)73(131)58(41-116)155-109)169-104-85(143)80(138)70(128)50(3)151-104)76(134)65(161-108)49-150-100-67(111-52(5)123)77(135)92(61(44-119)157-100)165-110-99(170-105-86(144)81(139)71(129)51(4)152-105)97(75(133)60(43-118)156-110)168-106-87(145)82(140)72(130)57(40-115)153-106/h36,38,50-51,55-65,67-110,115-122,126,128-148H,8-35,37,39-49H2,1-7H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b38-36+/t50-,51-,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-,107+,108+,109+,110+/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:114][C@@H:55]([CH2:48][O:149][C@H:103]1[C@H:88]([OH:146])[C@@H:84]([OH:142])[C@H:94]([O:163][C@H:107]2[C@H:89]([OH:147])[C@@H:95]([O:166][C@H:101]3[C@H:68]([N:112]=[C:53]([CH3:6])[OH:124])[C@@H:78]([OH:136])[C@H:91]([O:162][C@H:108]4[C@H:90]([OH:148])[C@@H:96]([O:167][C@H:102]5[C@H:69]([N:113]=[C:54]([CH3:7])[OH:125])[C@@H:79]([OH:137])[C@H:93]([O:164][C@H:109]6[C@H:98]([O:169][C@@H:104]7[C@@H:85]([OH:143])[C@H:80]([OH:138])[C@H:70]([OH:128])[C@@H:50]([CH3:3])[O:151]7)[C@@H:83]([OH:141])[C@@H:73]([OH:131])[C@@H:58]([CH2:41][OH:116])[O:155]6)[C@@H:63]([CH2:46][OH:121])[O:159]5)[C@@H:76]([OH:134])[C@@H:65]([CH2:49][O:150][C@H:100]5[C@H:67]([N:111]=[C:52]([CH3:5])[OH:123])[C@@H:77]([OH:135])[C@H:92]([O:165][C@H:110]6[C@H:99]([O:170][C@@H:105]7[C@@H:86]([OH:144])[C@H:81]([OH:139])[C@H:71]([OH:129])[C@@H:51]([CH3:4])[O:152]7)[C@@H:97]([O:168][C@@H:106]7[C@H:87]([OH:145])[C@@H:82]([OH:140])[C@@H:72]([OH:130])[C@@H:57]([CH2:40][OH:115])[O:153]7)[C@@H:75]([OH:133])[C@@H:60]([CH2:43][OH:118])[O:156]6)[C@@H:61]([CH2:44][OH:119])[O:157]5)[O:161]4)[C@@H:62]([CH2:45][OH:120])[O:158]3)[C@@H:74]([OH:132])[C@@H:59]([CH2:42][OH:117])[O:154]2)[C@@H:64]([CH2:47][OH:122])[O:160]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:126])[OH:127] |
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