| Properties | Image |
|---|
| MNX_ID | MNXM25004 |
 |
| reference | lipidmapsM:LMSP0601FC07 |
| formula | C113H197N5O55 |
| global charge | 0 |
| mol weight | 2505.799 |
| InChIKey | UPEZELNECCZIJA-SSWRAEBZSA-N |
| InChI | InChI=1S/C113H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-154-106-91(149)88(146)97(70(52-126)163-106)167-109-92(150)99(80(138)64(46-120)157-109)169-104-75(116-58(6)129)84(142)94(68(50-124)161-104)165-108-90(148)87(145)79(137)71(164-108)54-155-103-74(115-57(5)128)83(141)96(67(49-123)160-103)168-111-102(171-107-89(147)86(144)77(135)55(3)156-107)101(82(140)66(48-122)159-111)170-105-76(117-59(7)130)85(143)95(69(51-125)162-105)166-110-93(151)100(81(139)65(47-121)158-110)173-113(112(152)153)44-62(132)73(114-56(4)127)98(172-113)78(136)63(133)45-119/h22-23,40,42,55,60-71,73-111,119-126,131-133,135-151H,8-21,24-39,41,43-54H2,1-7H3,(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,134)(H,152,153)/b23-22-,42-40+/t55-,60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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]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]7NC(C)=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]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C113H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-154-106-91(149)88(146)97(70(52-126)163-106)167-109-92(150)99(80(138)64(46-120)157-109)169-104-75(116-58(6)129)84(142)94(68(50-124)161-104)165-108-90(148)87(145)79(137)71(164-108)54-155-103-74(115-57(5)128)83(141)96(67(49-123)160-103)168-111-102(171-107-89(147)86(144)77(135)55(3)156-107)101(82(140)66(48-122)159-111)170-105-76(117-59(7)130)85(143)95(69(51-125)162-105)166-110-93(151)100(81(139)65(47-121)158-110)173-113(112(152)153)44-62(132)73(114-56(4)127)98(172-113)78(136)63(133)45-119/h22-23,40,42,55,60-71,73-111,119-126,131-133,135-151H,8-21,24-39,41,43-54H2,1-7H3,(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,134)(H,152,153)/b23-22-,42-40+/t55-,60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,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-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20]/[CH:22]=[CH:23]\[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:72](=[N:118][C@@H:60]([CH2:53][O:154][C@H:106]1[C@H:91]([OH:149])[C@@H:88]([OH:146])[C@H:97]([O:167][C@H:109]2[C@H:92]([OH:150])[C@@H:99]([O:169][C@H:104]3[C@H:75]([N:116]=[C:58]([CH3:6])[OH:129])[C@@H:84]([OH:142])[C@H:94]([O:165][C@H:108]4[C@H:90]([OH:148])[C@@H:87]([OH:145])[C@@H:79]([OH:137])[C@@H:71]([CH2:54][O:155][C@H:103]5[C@H:74]([N:115]=[C:57]([CH3:5])[OH:128])[C@@H:83]([OH:141])[C@H:96]([O:168][C@H:111]6[C@H:102]([O:171][C@@H:107]7[C@@H:89]([OH:147])[C@H:86]([OH:144])[C@H:77]([OH:135])[C@H:55]([CH3:3])[O:156]7)[C@@H:101]([O:170][C@H:105]7[C@H:76]([N:117]=[C:59]([CH3:7])[OH:130])[C@@H:85]([OH:143])[C@H:95]([O:166][C@H:110]8[C@H:93]([OH:151])[C@@H:100]([O:173][C@:113]9([C:112](=[O:152])[OH:153])[CH2:44][C@H:62]([OH:132])[C@@H:73]([N:114]=[C:56]([CH3:4])[OH:127])[C@H:98]([C@@H:78]([C@@H:63]([CH2:45][OH:119])[OH:133])[OH:136])[O:172]9)[C@@H:81]([OH:139])[C@@H:65]([CH2:47][OH:121])[O:158]8)[C@@H:69]([CH2:51][OH:125])[O:162]7)[C@@H:82]([OH:140])[C@@H:66]([CH2:48][OH:122])[O:159]6)[C@@H:67]([CH2:49][OH:123])[O:160]5)[O:164]4)[C@@H:68]([CH2:50][OH:124])[O:161]3)[C@@H:80]([OH:138])[C@@H:64]([CH2:46][OH:120])[O:157]2)[C@@H:70]([CH2:52][OH:126])[O:163]1)[C@@H:61](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH3:2])[OH:131])[OH:134] |
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