| Properties | Image |
|---|
| MNX_ID | MNXM29262 |
 |
| reference | lipidmapsM:LMSP0601FU02 |
| formula | C113H197N5O59 |
| global charge | 0 |
| mol weight | 2569.795 |
| InChIKey | WCXVWYMULDAOBB-SKALNESDSA-N |
| InChI | InChI=1S/C113H197N5O59/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(135)118-56(57(132)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)49-156-105-86(149)83(146)92(65(46-125)166-105)168-109-87(150)98(76(139)60(41-120)160-109)173-102-70(115-53(6)129)80(143)91(64(45-124)163-102)167-108-88(151)99(77(140)61(42-121)159-108)174-103-71(116-54(7)130)96(171-106-84(147)81(144)73(136)50(3)157-106)93(66(47-126)164-103)169-110-89(152)100(78(141)62(43-122)161-110)175-104-72(117-55(8)131)97(172-107-85(148)82(145)74(137)51(4)158-107)94(67(48-127)165-104)170-111-90(153)101(79(142)63(44-123)162-111)177-113(112(154)155)39-58(133)69(114-52(5)128)95(176-113)75(138)59(134)40-119/h35,37,50-51,56-67,69-111,119-127,132-134,136-153H,9-34,36,38-49H2,1-8H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,154,155)/b37-35+/t50-,51-,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-,108+,109+,110+,111+,113+/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]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)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C113H197N5O59/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-68(135)118-56(57(132)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)49-156-105-86(149)83(146)92(65(46-125)166-105)168-109-87(150)98(76(139)60(41-120)160-109)173-102-70(115-53(6)129)80(143)91(64(45-124)163-102)167-108-88(151)99(77(140)61(42-121)159-108)174-103-71(116-54(7)130)96(171-106-84(147)81(144)73(136)50(3)157-106)93(66(47-126)164-103)169-110-89(152)100(78(141)62(43-122)161-110)175-104-72(117-55(8)131)97(172-107-85(148)82(145)74(137)51(4)158-107)94(67(48-127)165-104)170-111-90(153)101(79(142)63(44-123)162-111)177-113(112(154)155)39-58(133)69(114-52(5)128)95(176-113)75(138)59(134)40-119/h35,37,50-51,56-67,69-111,119-127,132-134,136-153H,9-34,36,38-49H2,1-8H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,154,155)/b37-35+/t50-,51-,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-,108+,109+,110+,111+,113+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:68](=[N:118][C@@H:56]([CH2:49][O:156][C@H:105]1[C@H:86]([OH:149])[C@@H:83]([OH:146])[C@H:92]([O:168][C@H:109]2[C@H:87]([OH:150])[C@@H:98]([O:173][C@H:102]3[C@H:70]([N:115]=[C:53]([CH3:6])[OH:129])[C@@H:80]([OH:143])[C@H:91]([O:167][C@H:108]4[C@H:88]([OH:151])[C@@H:99]([O:174][C@H:103]5[C@H:71]([N:116]=[C:54]([CH3:7])[OH:130])[C@@H:96]([O:171][C@@H:106]6[C@@H:84]([OH:147])[C@H:81]([OH:144])[C@H:73]([OH:136])[C@@H:50]([CH3:3])[O:157]6)[C@H:93]([O:169][C@H:110]6[C@H:89]([OH:152])[C@@H:100]([O:175][C@H:104]7[C@H:72]([N:117]=[C:55]([CH3:8])[OH:131])[C@@H:97]([O:172][C@@H:107]8[C@@H:85]([OH:148])[C@H:82]([OH:145])[C@H:74]([OH:137])[C@@H:51]([CH3:4])[O:158]8)[C@H:94]([O:170][C@H:111]8[C@H:90]([OH:153])[C@@H:101]([O:177][C@:113]9([C:112](=[O:154])[OH:155])[CH2:39][C@H:58]([OH:133])[C@@H:69]([N:114]=[C:52]([CH3:5])[OH:128])[C@H:95]([C@@H:75]([C@@H:59]([CH2:40][OH:119])[OH:134])[OH:138])[O:176]9)[C@@H:79]([OH:142])[C@@H:63]([CH2:44][OH:123])[O:162]8)[C@@H:67]([CH2:48][OH:127])[O:165]7)[C@@H:78]([OH:141])[C@@H:62]([CH2:43][OH:122])[O:161]6)[C@@H:66]([CH2:47][OH:126])[O:164]5)[C@@H:77]([OH:140])[C@@H:61]([CH2:42][OH:121])[O:159]4)[C@@H:64]([CH2:45][OH:124])[O:163]3)[C@@H:76]([OH:139])[C@@H:60]([CH2:41][OH:120])[O:160]2)[C@@H:65]([CH2:46][OH:125])[O:166]1)[C@@H:57](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:132])[OH:135] |
|