| Properties | Image |
|---|
| MNX_ID | MNXM26995 |
 |
| reference | lipidmapsM:LMSP0601FW01 |
| formula | C117H203N5O63 |
| global charge | 0 |
| mol weight | 2687.883 |
| InChIKey | ATSONGFTIBTXBO-USPNSYDPSA-N |
| InChI | InChI=1S/C117H203N5O63/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-57(136)56(122-68(139)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)48-162-108-88(155)84(151)93(64(44-128)173-108)174-112-89(156)101(77(144)60(40-124)166-112)181-105-70(119-53(7)133)98(178-109-85(152)81(148)73(140)49(3)163-109)94(65(45-129)170-105)175-113-90(157)102(78(145)61(41-125)167-113)182-106-71(120-54(8)134)99(179-110-86(153)82(149)74(141)50(4)164-110)95(66(46-130)171-106)176-114-91(158)103(79(146)62(42-126)168-114)183-107-72(121-55(9)135)100(180-111-87(154)83(150)75(142)51(5)165-111)96(67(47-131)172-107)177-115-92(159)104(80(147)63(43-127)169-115)185-117(116(160)161)38-58(137)69(118-52(6)132)97(184-117)76(143)59(138)39-123/h34,36,49-51,56-67,69-115,123-131,136-138,140-159H,10-33,35,37-48H2,1-9H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,160,161)/b36-34+/t49-,50-,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-,112+,113+,114+,115+,117+/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]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/C117H203N5O63/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-57(136)56(122-68(139)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)48-162-108-88(155)84(151)93(64(44-128)173-108)174-112-89(156)101(77(144)60(40-124)166-112)181-105-70(119-53(7)133)98(178-109-85(152)81(148)73(140)49(3)163-109)94(65(45-129)170-105)175-113-90(157)102(78(145)61(41-125)167-113)182-106-71(120-54(8)134)99(179-110-86(153)82(149)74(141)50(4)164-110)95(66(46-130)171-106)176-114-91(158)103(79(146)62(42-126)168-114)183-107-72(121-55(9)135)100(180-111-87(154)83(150)75(142)51(5)165-111)96(67(47-131)172-107)177-115-92(159)104(80(147)63(43-127)169-115)185-117(116(160)161)38-58(137)69(118-52(6)132)97(184-117)76(143)59(138)39-123/h34,36,49-51,56-67,69-115,123-131,136-138,140-159H,10-33,35,37-48H2,1-9H3,(H,118,132)(H,119,133)(H,120,134)(H,121,135)(H,122,139)(H,160,161)/b36-34+/t49-,50-,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-,112+,113+,114+,115+,117+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32]/[CH:34]=[CH:36]/[C@H:57]([C@H:56]([CH2:48][O:162][C@H:108]1[C@H:88]([OH:155])[C@@H:84]([OH:151])[C@H:93]([O:174][C@H:112]2[C@H:89]([OH:156])[C@@H:101]([O:181][C@H:105]3[C@H:70]([N:119]=[C:53]([CH3:7])[OH:133])[C@@H:98]([O:178][C@@H:109]4[C@@H:85]([OH:152])[C@H:81]([OH:148])[C@H:73]([OH:140])[C@@H:49]([CH3:3])[O:163]4)[C@H:94]([O:175][C@H:113]4[C@H:90]([OH:157])[C@@H:102]([O:182][C@H:106]5[C@H:71]([N:120]=[C:54]([CH3:8])[OH:134])[C@@H:99]([O:179][C@@H:110]6[C@@H:86]([OH:153])[C@H:82]([OH:149])[C@H:74]([OH:141])[C@@H:50]([CH3:4])[O:164]6)[C@H:95]([O:176][C@H:114]6[C@H:91]([OH:158])[C@@H:103]([O:183][C@H:107]7[C@H:72]([N:121]=[C:55]([CH3:9])[OH:135])[C@@H:100]([O:180][C@@H:111]8[C@@H:87]([OH:154])[C@H:83]([OH:150])[C@H:75]([OH:142])[C@@H:51]([CH3:5])[O:165]8)[C@H:96]([O:177][C@H:115]8[C@H:92]([OH:159])[C@@H:104]([O:185][C@:117]9([C:116](=[O:160])[OH:161])[CH2:38][C@H:58]([OH:137])[C@@H:69]([N:118]=[C:52]([CH3:6])[OH:132])[C@H:97]([C@@H:76]([C@@H:59]([CH2:39][OH:123])[OH:138])[OH:143])[O:184]9)[C@@H:80]([OH:147])[C@@H:63]([CH2:43][OH:127])[O:169]8)[C@@H:67]([CH2:47][OH:131])[O:172]7)[C@@H:79]([OH:146])[C@@H:62]([CH2:42][OH:126])[O:168]6)[C@@H:66]([CH2:46][OH:130])[O:171]5)[C@@H:78]([OH:145])[C@@H:61]([CH2:41][OH:125])[O:167]4)[C@@H:65]([CH2:45][OH:129])[O:170]3)[C@@H:77]([OH:144])[C@@H:60]([CH2:40][OH:124])[O:166]2)[C@@H:64]([CH2:44][OH:128])[O:173]1)[N:122]=[C:68]([CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH3:2])[OH:139])[OH:136] |
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