| Properties | Image |
|---|
| MNX_ID | MNXM26268 |
 |
| reference | lipidmapsM:LMSP0601CN04 |
| formula | C83H149N3O36 |
| global charge | 0 |
| mol weight | 1765.09 |
| InChIKey | CUIKKMMRXLSZGC-SLBUCEJUSA-N |
| InChI | InChI=1S/C83H149N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-57(97)85-49(50(94)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-111-78-69(107)67(105)71(55(43-90)115-78)117-80-70(108)75(122-83(82(109)110)39-51(95)59(86-58(98)45-92)74(121-83)62(100)52(96)40-87)72(56(44-91)116-80)118-77-60(84-48(4)93)73(64(102)54(42-89)113-77)119-81-76(66(104)63(101)53(41-88)114-81)120-79-68(106)65(103)61(99)47(3)112-79/h35,37,47,49-56,59-81,87-92,94-96,99-108H,5-34,36,38-46H2,1-4H3,(H,84,93)(H,85,97)(H,86,98)(H,109,110)/b37-35+/t47-,49+,50-,51+,52-,53-,54-,55-,56-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69-,70-,71-,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,83+/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C83H149N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-57(97)85-49(50(94)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)46-111-78-69(107)67(105)71(55(43-90)115-78)117-80-70(108)75(122-83(82(109)110)39-51(95)59(86-58(98)45-92)74(121-83)62(100)52(96)40-87)72(56(44-91)116-80)118-77-60(84-48(4)93)73(64(102)54(42-89)113-77)119-81-76(66(104)63(101)53(41-88)114-81)120-79-68(106)65(103)61(99)47(3)112-79/h35,37,47,49-56,59-81,87-92,94-96,99-108H,5-34,36,38-46H2,1-4H3,(H,84,93)(H,85,97)(H,86,98)(H,109,110)/b37-35+/t47-,49+,50-,51+,52-,53-,54-,55-,56-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68+,69-,70-,71-,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,83+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:57](=[N:85][C@@H:49]([CH2:46][O:111][C@H:78]1[C@H:69]([OH:107])[C@@H:67]([OH:105])[C@H:71]([O:117][C@H:80]2[C@H:70]([OH:108])[C@@H:75]([O:122][C@:83]3([C:82](=[O:109])[OH:110])[CH2:39][C@H:51]([OH:95])[C@@H:59]([N:86]=[C:58]([CH2:45][OH:92])[OH:98])[C@H:74]([C@@H:62]([C@@H:52]([CH2:40][OH:87])[OH:96])[OH:100])[O:121]3)[C@@H:72]([O:118][C@H:77]3[C@H:60]([N:84]=[C:48]([CH3:4])[OH:93])[C@@H:73]([O:119][C@H:81]4[C@H:76]([O:120][C@@H:79]5[C@@H:68]([OH:106])[C@H:65]([OH:103])[C@H:61]([OH:99])[C@@H:47]([CH3:3])[O:112]5)[C@@H:66]([OH:104])[C@@H:63]([OH:101])[C@@H:53]([CH2:41][OH:88])[O:114]4)[C@@H:64]([OH:102])[C@@H:54]([CH2:42][OH:89])[O:113]3)[C@@H:56]([CH2:44][OH:91])[O:116]2)[C@@H:55]([CH2:43][OH:90])[O:115]1)[C@@H:50](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:94])[OH:97] |
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