| Properties | Image |
|---|
| MNX_ID | MNXM29520 |
 |
| reference | lipidmapsM:LMSP0601FV01 |
| formula | C111H193N5O59 |
| global charge | 0 |
| mol weight | 2541.741 |
| InChIKey | PQWXBMFBBHORHQ-CTXKLDTLSA-N |
| InChI | InChI=1S/C111H193N5O59/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(130)54(116-66(133)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-154-103-84(147)81(144)90(63(44-123)164-103)166-107-86(149)98(76(139)59(40-119)158-107)173-101-69(114-52(7)128)94(169-104-82(145)79(142)71(134)48(3)155-104)91(64(45-124)162-101)167-108-87(150)96(74(137)60(41-120)159-108)171-100-68(113-51(6)127)78(141)89(62(43-122)161-100)165-106-85(148)97(75(138)58(39-118)157-106)172-102-70(115-53(8)129)95(170-105-83(146)80(143)72(135)49(4)156-105)92(65(46-125)163-102)168-109-88(151)99(77(140)61(42-121)160-109)175-111(110(152)153)37-56(131)67(112-50(5)126)93(174-111)73(136)57(132)38-117/h33,35,48-49,54-65,67-109,117-125,130-132,134-151H,9-32,34,36-47H2,1-8H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,152,153)/b35-33+/t48-,49-,54+,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+,111+/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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C111H193N5O59/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-55(130)54(116-66(133)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)47-154-103-84(147)81(144)90(63(44-123)164-103)166-107-86(149)98(76(139)59(40-119)158-107)173-101-69(114-52(7)128)94(169-104-82(145)79(142)71(134)48(3)155-104)91(64(45-124)162-101)167-108-87(150)96(74(137)60(41-120)159-108)171-100-68(113-51(6)127)78(141)89(62(43-122)161-100)165-106-85(148)97(75(138)58(39-118)157-106)172-102-70(115-53(8)129)95(170-105-83(146)80(143)72(135)49(4)156-105)92(65(46-125)163-102)168-109-88(151)99(77(140)61(42-121)160-109)175-111(110(152)153)37-56(131)67(112-50(5)126)93(174-111)73(136)57(132)38-117/h33,35,48-49,54-65,67-109,117-125,130-132,134-151H,9-32,34,36-47H2,1-8H3,(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,133)(H,152,153)/b35-33+/t48-,49-,54+,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+,111+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31]/[CH:33]=[CH:35]/[C@H:55]([C@H:54]([CH2:47][O:154][C@H:103]1[C@H:84]([OH:147])[C@@H:81]([OH:144])[C@H:90]([O:166][C@H:107]2[C@H:86]([OH:149])[C@@H:98]([O:173][C@H:101]3[C@H:69]([N:114]=[C:52]([CH3:7])[OH:128])[C@@H:94]([O:169][C@@H:104]4[C@@H:82]([OH:145])[C@H:79]([OH:142])[C@H:71]([OH:134])[C@@H:48]([CH3:3])[O:155]4)[C@H:91]([O:167][C@H:108]4[C@H:87]([OH:150])[C@@H:96]([O:171][C@H:100]5[C@H:68]([N:113]=[C:51]([CH3:6])[OH:127])[C@@H:78]([OH:141])[C@H:89]([O:165][C@H:106]6[C@H:85]([OH:148])[C@@H:97]([O:172][C@H:102]7[C@H:70]([N:115]=[C:53]([CH3:8])[OH:129])[C@@H:95]([O:170][C@@H:105]8[C@@H:83]([OH:146])[C@H:80]([OH:143])[C@H:72]([OH:135])[C@@H:49]([CH3:4])[O:156]8)[C@H:92]([O:168][C@H:109]8[C@H:88]([OH:151])[C@@H:99]([O:175][C@:111]9([C:110](=[O:152])[OH:153])[CH2:37][C@H:56]([OH:131])[C@@H:67]([N:112]=[C:50]([CH3:5])[OH:126])[C@H:93]([C@@H:73]([C@@H:57]([CH2:38][OH:117])[OH:132])[OH:136])[O:174]9)[C@@H:77]([OH:140])[C@@H:61]([CH2:42][OH:121])[O:160]8)[C@@H:65]([CH2:46][OH:125])[O:163]7)[C@@H:75]([OH:138])[C@@H:58]([CH2:39][OH:118])[O:157]6)[C@@H:62]([CH2:43][OH:122])[O:161]5)[C@@H:74]([OH:137])[C@@H:60]([CH2:41][OH:120])[O:159]4)[C@@H:64]([CH2:45][OH:124])[O:162]3)[C@@H:76]([OH:139])[C@@H:59]([CH2:40][OH:119])[O:158]2)[C@@H:63]([CH2:44][OH:123])[O:164]1)[N:116]=[C:66]([CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:133])[OH:130] |
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