| Properties | Image |
|---|
| MNX_ID | MNXM25029 |
 |
| reference | lipidmapsM:LMSP0601ES03 |
| formula | C109H191N5O55 |
| global charge | 0 |
| mol weight | 2451.707 |
| InChIKey | MEYHCKMEBXUGIL-BZAQWFFHSA-N |
| InChI | InChI=1S/C109H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(131)114-56(57(128)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-150-102-84(143)82(141)91(66(48-122)159-102)162-105-85(144)95(75(134)60(42-116)153-105)165-99-70(111-53(5)125)79(138)89(64(46-120)156-99)160-104-86(145)97(77(136)61(43-117)152-104)167-101-72(113-55(7)127)94(164-103-83(142)81(140)73(132)51(3)151-103)92(67(49-123)158-101)163-106-87(146)96(76(135)62(44-118)154-106)166-100-71(112-54(6)126)80(139)90(65(47-121)157-100)161-107-88(147)98(78(137)63(45-119)155-107)169-109(108(148)149)40-58(129)69(110-52(4)124)93(168-109)74(133)59(130)41-115/h36,38,51,56-67,69-107,115-123,128-130,132-147H,8-35,37,39-50H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,131)(H,148,149)/b38-36+/t51-,56+,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+,109+/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@]9(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O9)[C@H]8O)[C@H](O)[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)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C109H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(131)114-56(57(128)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-150-102-84(143)82(141)91(66(48-122)159-102)162-105-85(144)95(75(134)60(42-116)153-105)165-99-70(111-53(5)125)79(138)89(64(46-120)156-99)160-104-86(145)97(77(136)61(43-117)152-104)167-101-72(113-55(7)127)94(164-103-83(142)81(140)73(132)51(3)151-103)92(67(49-123)158-101)163-106-87(146)96(76(135)62(44-118)154-106)166-100-71(112-54(6)126)80(139)90(65(47-121)157-100)161-107-88(147)98(78(137)63(45-119)155-107)169-109(108(148)149)40-58(129)69(110-52(4)124)93(168-109)74(133)59(130)41-115/h36,38,51,56-67,69-107,115-123,128-130,132-147H,8-35,37,39-50H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,131)(H,148,149)/b38-36+/t51-,56+,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+,109+/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:68](=[N:114][C@@H:56]([CH2:50][O:150][C@H:102]1[C@H:84]([OH:143])[C@@H:82]([OH:141])[C@H:91]([O:162][C@H:105]2[C@H:85]([OH:144])[C@@H:95]([O:165][C@H:99]3[C@H:70]([N:111]=[C:53]([CH3:5])[OH:125])[C@@H:79]([OH:138])[C@H:89]([O:160][C@H:104]4[C@H:86]([OH:145])[C@@H:97]([O:167][C@H:101]5[C@H:72]([N:113]=[C:55]([CH3:7])[OH:127])[C@@H:94]([O:164][C@@H:103]6[C@@H:83]([OH:142])[C@H:81]([OH:140])[C@H:73]([OH:132])[C@@H:51]([CH3:3])[O:151]6)[C@H:92]([O:163][C@H:106]6[C@H:87]([OH:146])[C@@H:96]([O:166][C@H:100]7[C@H:71]([N:112]=[C:54]([CH3:6])[OH:126])[C@@H:80]([OH:139])[C@H:90]([O:161][C@H:107]8[C@H:88]([OH:147])[C@@H:98]([O:169][C@:109]9([C:108](=[O:148])[OH:149])[CH2:40][C@H:58]([OH:129])[C@@H:69]([N:110]=[C:52]([CH3:4])[OH:124])[C@H:93]([C@@H:74]([C@@H:59]([CH2:41][OH:115])[OH:130])[OH:133])[O:168]9)[C@@H:78]([OH:137])[C@@H:63]([CH2:45][OH:119])[O:155]8)[C@@H:65]([CH2:47][OH:121])[O:157]7)[C@@H:76]([OH:135])[C@@H:62]([CH2:44][OH:118])[O:154]6)[C@@H:67]([CH2:49][OH:123])[O:158]5)[C@@H:77]([OH:136])[C@@H:61]([CH2:43][OH:117])[O:152]4)[C@@H:64]([CH2:46][OH:120])[O:156]3)[C@@H:75]([OH:134])[C@@H:60]([CH2:42][OH:116])[O:153]2)[C@@H:66]([CH2:48][OH:122])[O:159]1)[C@@H:57](/[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:128])[OH:131] |
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