| Properties | Image |
|---|
| MNX_ID | MNXM28184 |
 |
| reference | lipidmapsM:LMSP0601CN07 |
| formula | C85H151N3O36 |
| global charge | 0 |
| mol weight | 1791.128 |
| InChIKey | GRYZBAWREMRMFB-CLDVGVHKSA-N |
| InChI | InChI=1S/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-59(99)87-51(52(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-71(109)69(107)73(57(45-92)117-80)119-82-72(110)77(124-85(84(111)112)41-53(97)61(88-60(100)47-94)76(123-85)64(102)54(98)42-89)74(58(46-93)118-82)120-79-62(86-50(4)95)75(66(104)56(44-91)115-79)121-83-78(68(106)65(103)55(43-90)116-83)122-81-70(108)67(105)63(101)49(3)114-81/h19-20,37,39,49,51-58,61-83,89-94,96-98,101-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,95)(H,87,99)(H,88,100)(H,111,112)/b20-19-,39-37+/t49-,51+,52-,53+,54-,55-,56-,57-,58-,61-,62-,63-,64-,65+,66+,67-,68+,69-,70+,71-,72-,73-,74+,75-,76-,77-,78-,79+,80-,81-,82+,83+,85+/m1/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]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)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-59(99)87-51(52(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-71(109)69(107)73(57(45-92)117-80)119-82-72(110)77(124-85(84(111)112)41-53(97)61(88-60(100)47-94)76(123-85)64(102)54(98)42-89)74(58(46-93)118-82)120-79-62(86-50(4)95)75(66(104)56(44-91)115-79)121-83-78(68(106)65(103)55(43-90)116-83)122-81-70(108)67(105)63(101)49(3)114-81/h19-20,37,39,49,51-58,61-83,89-94,96-98,101-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,95)(H,87,99)(H,88,100)(H,111,112)/b20-19-,39-37+/t49-,51+,52-,53+,54-,55-,56-,57-,58-,61-,62-,63-,64-,65+,66+,67-,68+,69-,70+,71-,72-,73-,74+,75-,76-,77-,78-,79+,80-,81-,82+,83+,85+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:59](=[N:87][C@@H:51]([CH2:48][O:113][C@H:80]1[C@H:71]([OH:109])[C@@H:69]([OH:107])[C@H:73]([O:119][C@H:82]2[C@H:72]([OH:110])[C@@H:77]([O:124][C@:85]3([C:84](=[O:111])[OH:112])[CH2:41][C@H:53]([OH:97])[C@@H:61]([N:88]=[C:60]([CH2:47][OH:94])[OH:100])[C@H:76]([C@@H:64]([C@@H:54]([CH2:42][OH:89])[OH:98])[OH:102])[O:123]3)[C@@H:74]([O:120][C@H:79]3[C@H:62]([N:86]=[C:50]([CH3:4])[OH:95])[C@@H:75]([O:121][C@H:83]4[C@H:78]([O:122][C@@H:81]5[C@@H:70]([OH:108])[C@H:67]([OH:105])[C@H:63]([OH:101])[C@@H:49]([CH3:3])[O:114]5)[C@@H:68]([OH:106])[C@@H:65]([OH:103])[C@@H:55]([CH2:43][OH:90])[O:116]4)[C@@H:66]([OH:104])[C@@H:56]([CH2:44][OH:91])[O:115]3)[C@@H:58]([CH2:46][OH:93])[O:118]2)[C@@H:57]([CH2:45][OH:92])[O:117]1)[C@@H:52](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:96])[OH:99] |
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