| Properties | Image |
|---|
| MNX_ID | MNXM26680 |
 |
| reference | lipidmapsM:LMSP0601EN05 |
| formula | C105H186N4O49 |
| global charge | 0 |
| mol weight | 2288.622 |
| InChIKey | TWMWQLGWSLOECI-HWCXRPKGSA-N |
| InChI | InChI=1S/C105H186N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(123)109-58(59(120)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-141-98-83(135)80(132)87(65(49-114)149-98)150-101-84(136)93(75(127)62(46-111)144-101)155-96-70(107-56(6)118)91(153-100-82(134)79(131)73(125)54(4)143-100)89(67(51-116)148-96)152-102-85(137)94(76(128)63(47-112)145-102)156-97-71(108-57(7)119)92(88(66(50-115)147-97)151-99-81(133)78(130)72(124)53(3)142-99)154-103-86(138)95(77(129)64(48-113)146-103)158-105(104(139)140)44-60(121)69(106-55(5)117)90(157-105)74(126)61(122)45-110/h40,42,53-54,58-67,69-103,110-116,120-122,124-138H,8-39,41,43-52H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,123)(H,139,140)/b42-40+/t53-,54-,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+,105+/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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[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)CCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C105H186N4O49/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(123)109-58(59(120)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-141-98-83(135)80(132)87(65(49-114)149-98)150-101-84(136)93(75(127)62(46-111)144-101)155-96-70(107-56(6)118)91(153-100-82(134)79(131)73(125)54(4)143-100)89(67(51-116)148-96)152-102-85(137)94(76(128)63(47-112)145-102)156-97-71(108-57(7)119)92(88(66(50-115)147-97)151-99-81(133)78(130)72(124)53(3)142-99)154-103-86(138)95(77(129)64(48-113)146-103)158-105(104(139)140)44-60(121)69(106-55(5)117)90(157-105)74(126)61(122)45-110/h40,42,53-54,58-67,69-103,110-116,120-122,124-138H,8-39,41,43-52H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,123)(H,139,140)/b42-40+/t53-,54-,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+,105+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:23][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:68](=[N:109][C@@H:58]([CH2:52][O:141][C@H:98]1[C@H:83]([OH:135])[C@@H:80]([OH:132])[C@H:87]([O:150][C@H:101]2[C@H:84]([OH:136])[C@@H:93]([O:155][C@H:96]3[C@H:70]([N:107]=[C:56]([CH3:6])[OH:118])[C@@H:91]([O:153][C@@H:100]4[C@@H:82]([OH:134])[C@H:79]([OH:131])[C@H:73]([OH:125])[C@@H:54]([CH3:4])[O:143]4)[C@H:89]([O:152][C@H:102]4[C@H:85]([OH:137])[C@@H:94]([O:156][C@H:97]5[C@H:71]([N:108]=[C:57]([CH3:7])[OH:119])[C@@H:92]([O:154][C@H:103]6[C@H:86]([OH:138])[C@@H:95]([O:158][C@:105]7([C:104](=[O:139])[OH:140])[CH2:44][C@H:60]([OH:121])[C@@H:69]([N:106]=[C:55]([CH3:5])[OH:117])[C@H:90]([C@@H:74]([C@@H:61]([CH2:45][OH:110])[OH:122])[OH:126])[O:157]7)[C@@H:77]([OH:129])[C@@H:64]([CH2:48][OH:113])[O:146]6)[C@H:88]([O:151][C@@H:99]6[C@@H:81]([OH:133])[C@H:78]([OH:130])[C@H:72]([OH:124])[C@@H:53]([CH3:3])[O:142]6)[C@@H:66]([CH2:50][OH:115])[O:147]5)[C@@H:76]([OH:128])[C@@H:63]([CH2:47][OH:112])[O:145]4)[C@@H:67]([CH2:51][OH:116])[O:148]3)[C@@H:75]([OH:127])[C@@H:62]([CH2:46][OH:111])[O:144]2)[C@@H:65]([CH2:49][OH:114])[O:149]1)[C@@H:59](/[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:120])[OH:123] |
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