| Properties | Image |
|---|
| MNX_ID | MNXM28838 |
 |
| reference | lipidmapsM:LMSP0504BM01 |
| formula | C108H189N5O56 |
| global charge | 0 |
| mol weight | 2453.679 |
| InChIKey | GDLSLKSDPFPTFX-IUWDGQRVSA-N |
| InChI | InChI=1S/C108H189N5O56/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54(126)53(113-64(127)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)45-148-102-86(145)83(142)89(62(44-121)159-102)161-105-87(146)93(76(135)60(42-119)156-105)165-100-67(111-51(7)124)91(74(133)58(40-117)154-100)162-106-88(147)94(78(137)63(160-106)46-149-98-66(110-50(6)123)90(73(132)57(39-116)152-98)163-107-96(82(141)72(131)56(38-115)157-107)168-103-84(143)80(139)69(128)47(3)150-103)166-101-68(112-52(8)125)92(75(134)59(41-118)155-101)164-108-97(169-104-85(144)81(140)70(129)48(4)151-104)95(77(136)61(43-120)158-108)167-99-65(109-49(5)122)79(138)71(130)55(37-114)153-99/h33,35,47-48,53-63,65-108,114-121,126,128-147H,9-32,34,36-46H2,1-8H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/b35-33+/t47-,48-,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,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+/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](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]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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C108H189N5O56/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54(126)53(113-64(127)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)45-148-102-86(145)83(142)89(62(44-121)159-102)161-105-87(146)93(76(135)60(42-119)156-105)165-100-67(111-51(7)124)91(74(133)58(40-117)154-100)162-106-88(147)94(78(137)63(160-106)46-149-98-66(110-50(6)123)90(73(132)57(39-116)152-98)163-107-96(82(141)72(131)56(38-115)157-107)168-103-84(143)80(139)69(128)47(3)150-103)166-101-68(112-52(8)125)92(75(134)59(41-118)155-101)164-108-97(169-104-85(144)81(140)70(129)48(4)151-104)95(77(136)61(43-120)158-108)167-99-65(109-49(5)122)79(138)71(130)55(37-114)153-99/h33,35,47-48,53-63,65-108,114-121,126,128-147H,9-32,34,36-46H2,1-8H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,127)/b35-33+/t47-,48-,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,67-,68-,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+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31]/[CH:33]=[CH:35]/[C@H:54]([C@H:53]([CH2:45][O:148][C@H:102]1[C@H:86]([OH:145])[C@@H:83]([OH:142])[C@H:89]([O:161][C@H:105]2[C@H:87]([OH:146])[C@@H:93]([O:165][C@H:100]3[C@H:67]([N:111]=[C:51]([CH3:7])[OH:124])[C@@H:91]([O:162][C@H:106]4[C@H:88]([OH:147])[C@@H:94]([O:166][C@H:101]5[C@H:68]([N:112]=[C:52]([CH3:8])[OH:125])[C@@H:92]([O:164][C@H:108]6[C@H:97]([O:169][C@@H:104]7[C@@H:85]([OH:144])[C@H:81]([OH:140])[C@H:70]([OH:129])[C@@H:48]([CH3:4])[O:151]7)[C@@H:95]([O:167][C@@H:99]7[C@H:65]([N:109]=[C:49]([CH3:5])[OH:122])[C@@H:79]([OH:138])[C@@H:71]([OH:130])[C@@H:55]([CH2:37][OH:114])[O:153]7)[C@@H:77]([OH:136])[C@@H:61]([CH2:43][OH:120])[O:158]6)[C@H:75]([OH:134])[C@@H:59]([CH2:41][OH:118])[O:155]5)[C@@H:78]([OH:137])[C@@H:63]([CH2:46][O:149][C@H:98]5[C@H:66]([N:110]=[C:50]([CH3:6])[OH:123])[C@@H:90]([O:163][C@H:107]6[C@H:96]([O:168][C@@H:103]7[C@@H:84]([OH:143])[C@H:80]([OH:139])[C@H:69]([OH:128])[C@@H:47]([CH3:3])[O:150]7)[C@@H:82]([OH:141])[C@@H:72]([OH:131])[C@@H:56]([CH2:38][OH:115])[O:157]6)[C@H:73]([OH:132])[C@@H:57]([CH2:39][OH:116])[O:152]5)[O:160]4)[C@H:74]([OH:133])[C@@H:58]([CH2:40][OH:117])[O:154]3)[C@@H:76]([OH:135])[C@@H:60]([CH2:42][OH:119])[O:156]2)[C@@H:62]([CH2:44][OH:121])[O:159]1)[N:113]=[C:64]([CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])[OH:127])[OH:126] |
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