| Properties | Image |
|---|
| MNX_ID | MNXM29832 |
 |
| reference | lipidmapsM:LMSP0504BP04 |
| formula | C114H201N5O56 |
| global charge | 0 |
| mol weight | 2537.841 |
| InChIKey | OQVPKQCQKGEGDU-DICSSDDSSA-N |
| InChI | InChI=1S/C114H201N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-70(133)119-59(60(132)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-154-108-92(151)89(148)96(68(50-127)165-108)167-111-93(152)99(81(140)65(47-124)161-111)171-106-73(117-57(7)130)97(79(138)63(45-122)159-106)169-112-94(153)100(83(142)69(166-112)52-155-104-72(116-56(6)129)85(144)95(67(49-126)164-104)168-113-102(88(147)78(137)62(44-121)162-113)174-109-90(149)86(145)75(134)53(3)156-109)172-107-74(118-58(8)131)98(80(139)64(46-123)160-107)170-114-103(175-110-91(150)87(146)76(135)54(4)157-110)101(82(141)66(48-125)163-114)173-105-71(115-55(5)128)84(143)77(136)61(43-120)158-105/h39,41,53-54,59-69,71-114,120-127,132,134-153H,9-38,40,42-52H2,1-8H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,133)/b41-39+/t53-,54-,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+,114+/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](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]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](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]7NC(C)=O)[C@H]6O[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]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C114H201N5O56/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-70(133)119-59(60(132)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-154-108-92(151)89(148)96(68(50-127)165-108)167-111-93(152)99(81(140)65(47-124)161-111)171-106-73(117-57(7)130)97(79(138)63(45-122)159-106)169-112-94(153)100(83(142)69(166-112)52-155-104-72(116-56(6)129)85(144)95(67(49-126)164-104)168-113-102(88(147)78(137)62(44-121)162-113)174-109-90(149)86(145)75(134)53(3)156-109)172-107-74(118-58(8)131)98(80(139)64(46-123)160-107)170-114-103(175-110-91(150)87(146)76(135)54(4)157-110)101(82(141)66(48-125)163-114)173-105-71(115-55(5)128)84(143)77(136)61(43-120)158-105/h39,41,53-54,59-69,71-114,120-127,132,134-153H,9-38,40,42-52H2,1-8H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,133)/b41-39+/t53-,54-,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+,114+/m1/s1 |
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| 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][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:70](=[N:119][C@@H:59]([CH2:51][O:154][C@H:108]1[C@H:92]([OH:151])[C@@H:89]([OH:148])[C@H:96]([O:167][C@H:111]2[C@H:93]([OH:152])[C@@H:99]([O:171][C@H:106]3[C@H:73]([N:117]=[C:57]([CH3:7])[OH:130])[C@@H:97]([O:169][C@H:112]4[C@H:94]([OH:153])[C@@H:100]([O:172][C@H:107]5[C@H:74]([N:118]=[C:58]([CH3:8])[OH:131])[C@@H:98]([O:170][C@H:114]6[C@H:103]([O:175][C@@H:110]7[C@@H:91]([OH:150])[C@H:87]([OH:146])[C@H:76]([OH:135])[C@@H:54]([CH3:4])[O:157]7)[C@@H:101]([O:173][C@@H:105]7[C@H:71]([N:115]=[C:55]([CH3:5])[OH:128])[C@@H:84]([OH:143])[C@@H:77]([OH:136])[C@@H:61]([CH2:43][OH:120])[O:158]7)[C@@H:82]([OH:141])[C@@H:66]([CH2:48][OH:125])[O:163]6)[C@H:80]([OH:139])[C@@H:64]([CH2:46][OH:123])[O:160]5)[C@@H:83]([OH:142])[C@@H:69]([CH2:52][O:155][C@H:104]5[C@H:72]([N:116]=[C:56]([CH3:6])[OH:129])[C@@H:85]([OH:144])[C@H:95]([O:168][C@H:113]6[C@H:102]([O:174][C@@H:109]7[C@@H:90]([OH:149])[C@H:86]([OH:145])[C@H:75]([OH:134])[C@@H:53]([CH3:3])[O:156]7)[C@@H:88]([OH:147])[C@@H:78]([OH:137])[C@@H:62]([CH2:44][OH:121])[O:162]6)[C@@H:67]([CH2:49][OH:126])[O:164]5)[O:166]4)[C@H:79]([OH:138])[C@@H:63]([CH2:45][OH:122])[O:159]3)[C@@H:81]([OH:140])[C@@H:65]([CH2:47][OH:124])[O:161]2)[C@@H:68]([CH2:50][OH:127])[O:165]1)[C@@H:60](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:132])[OH:133] |
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