| Properties | Image |
|---|
| MNX_ID | MNXM29803 |
 |
| reference | lipidmapsM:LMSP0505EN04 |
| formula | C108H191N5O53 |
| global charge | 0 |
| mol weight | 2407.698 |
| InChIKey | NXTRXMVCHYJYMI-XQAYWYENSA-N |
| InChI | InChI=1S/C108H191N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(129)113-56(57(128)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-147-103-85(142)83(140)94(67(50-123)157-103)162-108-89(146)98(77(134)62(45-118)152-108)166-102-72(112-55(6)127)81(138)93(66(49-122)156-102)161-107-88(145)97(76(133)61(44-117)151-107)165-101-71(111-54(5)126)80(137)92(65(48-121)155-101)160-106-87(144)96(75(132)60(43-116)150-106)164-100-70(110-53(4)125)79(136)91(64(47-120)154-100)159-105-86(143)95(74(131)59(42-115)149-105)163-99-69(109-52(3)124)78(135)90(63(46-119)153-99)158-104-84(141)82(139)73(130)58(41-114)148-104/h37,39,56-67,69-108,114-123,128,130-146H,7-36,38,40-51H2,1-6H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,129)/b39-37+/t56-,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-,108-/m0/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@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(C)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C108H191N5O53/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(129)113-56(57(128)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-147-103-85(142)83(140)94(67(50-123)157-103)162-108-89(146)98(77(134)62(45-118)152-108)166-102-72(112-55(6)127)81(138)93(66(49-122)156-102)161-107-88(145)97(76(133)61(44-117)151-107)165-101-71(111-54(5)126)80(137)92(65(48-121)155-101)160-106-87(144)96(75(132)60(43-116)150-106)164-100-70(110-53(4)125)79(136)91(64(47-120)154-100)159-105-86(143)95(74(131)59(42-115)149-105)163-99-69(109-52(3)124)78(135)90(63(46-119)153-99)158-104-84(141)82(139)73(130)58(41-114)148-104/h37,39,56-67,69-108,114-123,128,130-146H,7-36,38,40-51H2,1-6H3,(H,109,124)(H,110,125)(H,111,126)(H,112,127)(H,113,129)/b39-37+/t56-,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-,108-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:68](=[N:113][C@@H:56]([CH2:51][O:147][C@H:103]1[C@H:85]([OH:142])[C@@H:83]([OH:140])[C@H:94]([O:162][C@H:108]2[C@H:89]([OH:146])[C@@H:98]([O:166][C@H:102]3[C@H:72]([N:112]=[C:55]([CH3:6])[OH:127])[C@@H:81]([OH:138])[C@H:93]([O:161][C@H:107]4[C@H:88]([OH:145])[C@@H:97]([O:165][C@H:101]5[C@H:71]([N:111]=[C:54]([CH3:5])[OH:126])[C@@H:80]([OH:137])[C@H:92]([O:160][C@H:106]6[C@H:87]([OH:144])[C@@H:96]([O:164][C@H:100]7[C@H:70]([N:110]=[C:53]([CH3:4])[OH:125])[C@@H:79]([OH:136])[C@H:91]([O:159][C@H:105]8[C@H:86]([OH:143])[C@@H:95]([O:163][C@H:99]9[C@H:69]([N:109]=[C:52]([CH3:3])[OH:124])[C@@H:78]([OH:135])[C@H:90]([O:158][C@H:104]%10[C@H:84]([OH:141])[C@@H:82]([OH:139])[C@@H:73]([OH:130])[C@@H:58]([CH2:41][OH:114])[O:148]%10)[C@@H:63]([CH2:46][OH:119])[O:153]9)[C@@H:74]([OH:131])[C@@H:59]([CH2:42][OH:115])[O:149]8)[C@@H:64]([CH2:47][OH:120])[O:154]7)[C@@H:75]([OH:132])[C@@H:60]([CH2:43][OH:116])[O:150]6)[C@@H:65]([CH2:48][OH:121])[O:155]5)[C@@H:76]([OH:133])[C@@H:61]([CH2:44][OH:117])[O:151]4)[C@@H:66]([CH2:49][OH:122])[O:156]3)[C@@H:77]([OH:134])[C@@H:62]([CH2:45][OH:118])[O:152]2)[C@@H:67]([CH2:50][OH:123])[O:157]1)[C@@H:57](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:128])[OH:129] |
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