| Properties | Image |
|---|
| MNX_ID | MNXM24816 |
 |
| reference | lipidmapsM:LMSP0601FV03 |
| formula | C115H201N5O59 |
| global charge | 0 |
| mol weight | 2597.849 |
| InChIKey | UIJLUKSIUPXREY-IHZCDJQVSA-N |
| InChI | InChI=1S/C115H201N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(137)120-58(59(134)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)51-158-107-88(151)85(148)94(67(48-127)168-107)170-111-90(153)102(80(143)63(44-123)162-111)177-105-73(118-56(7)132)98(173-108-86(149)83(146)75(138)52(3)159-108)95(68(49-128)166-105)171-112-91(154)100(78(141)64(45-124)163-112)175-104-72(117-55(6)131)82(145)93(66(47-126)165-104)169-110-89(152)101(79(142)62(43-122)161-110)176-106-74(119-57(8)133)99(174-109-87(150)84(147)76(139)53(4)160-109)96(69(50-129)167-106)172-113-92(155)103(81(144)65(46-125)164-113)179-115(114(156)157)41-60(135)71(116-54(5)130)97(178-115)77(140)61(136)42-121/h37,39,52-53,58-69,71-113,121-129,134-136,138-155H,9-36,38,40-51H2,1-8H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,156,157)/b39-37+/t52-,53-,58+,59-,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+,111+,112+,113+,115+/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]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]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)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C115H201N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-70(137)120-58(59(134)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)51-158-107-88(151)85(148)94(67(48-127)168-107)170-111-90(153)102(80(143)63(44-123)162-111)177-105-73(118-56(7)132)98(173-108-86(149)83(146)75(138)52(3)159-108)95(68(49-128)166-105)171-112-91(154)100(78(141)64(45-124)163-112)175-104-72(117-55(6)131)82(145)93(66(47-126)165-104)169-110-89(152)101(79(142)62(43-122)161-110)176-106-74(119-57(8)133)99(174-109-87(150)84(147)76(139)53(4)160-109)96(69(50-129)167-106)172-113-92(155)103(81(144)65(46-125)164-113)179-115(114(156)157)41-60(135)71(116-54(5)130)97(178-115)77(140)61(136)42-121/h37,39,52-53,58-69,71-113,121-129,134-136,138-155H,9-36,38,40-51H2,1-8H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,156,157)/b39-37+/t52-,53-,58+,59-,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+,111+,112+,113+,115+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:70](=[N:120][C@@H:58]([CH2:51][O:158][C@H:107]1[C@H:88]([OH:151])[C@@H:85]([OH:148])[C@H:94]([O:170][C@H:111]2[C@H:90]([OH:153])[C@@H:102]([O:177][C@H:105]3[C@H:73]([N:118]=[C:56]([CH3:7])[OH:132])[C@@H:98]([O:173][C@@H:108]4[C@@H:86]([OH:149])[C@H:83]([OH:146])[C@H:75]([OH:138])[C@@H:52]([CH3:3])[O:159]4)[C@H:95]([O:171][C@H:112]4[C@H:91]([OH:154])[C@@H:100]([O:175][C@H:104]5[C@H:72]([N:117]=[C:55]([CH3:6])[OH:131])[C@@H:82]([OH:145])[C@H:93]([O:169][C@H:110]6[C@H:89]([OH:152])[C@@H:101]([O:176][C@H:106]7[C@H:74]([N:119]=[C:57]([CH3:8])[OH:133])[C@@H:99]([O:174][C@@H:109]8[C@@H:87]([OH:150])[C@H:84]([OH:147])[C@H:76]([OH:139])[C@@H:53]([CH3:4])[O:160]8)[C@H:96]([O:172][C@H:113]8[C@H:92]([OH:155])[C@@H:103]([O:179][C@:115]9([C:114](=[O:156])[OH:157])[CH2:41][C@H:60]([OH:135])[C@@H:71]([N:116]=[C:54]([CH3:5])[OH:130])[C@H:97]([C@@H:77]([C@@H:61]([CH2:42][OH:121])[OH:136])[OH:140])[O:178]9)[C@@H:81]([OH:144])[C@@H:65]([CH2:46][OH:125])[O:164]8)[C@@H:69]([CH2:50][OH:129])[O:167]7)[C@@H:79]([OH:142])[C@@H:62]([CH2:43][OH:122])[O:161]6)[C@@H:66]([CH2:47][OH:126])[O:165]5)[C@@H:78]([OH:141])[C@@H:64]([CH2:45][OH:124])[O:163]4)[C@@H:68]([CH2:49][OH:128])[O:166]3)[C@@H:80]([OH:143])[C@@H:63]([CH2:44][OH:123])[O:162]2)[C@@H:67]([CH2:48][OH:127])[O:168]1)[C@@H:59](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:134])[OH:137] |
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