| Properties | Image |
|---|
| MNX_ID | MNXM29595 |
 |
| reference | lipidmapsM:LMSP0505CN04 |
| formula | C86H155N3O36 |
| global charge | 0 |
| mol weight | 1807.171 |
| InChIKey | KALYGXGQFVOJAZ-MYUAGAFUSA-N |
| InChI | InChI=1S/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-71(109)68(106)75(56(44-93)119-82)121-85-72(110)79(64(102)53(41-90)115-85)125-81-60(88-50(6)96)77(123-84-70(108)67(105)62(100)48(4)114-84)76(57(45-94)118-81)122-86-73(111)78(63(101)54(42-91)116-86)124-80-59(87-49(5)95)65(103)74(55(43-92)117-80)120-83-69(107)66(104)61(99)47(3)113-83/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7-36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47-,48-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82-,83-,84-,85+,86+/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]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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H155N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-58(98)89-51(52(97)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)46-112-82-71(109)68(106)75(56(44-93)119-82)121-85-72(110)79(64(102)53(41-90)115-85)125-81-60(88-50(6)96)77(123-84-70(108)67(105)62(100)48(4)114-84)76(57(45-94)118-81)122-86-73(111)78(63(101)54(42-91)116-86)124-80-59(87-49(5)95)65(103)74(55(43-92)117-80)120-83-69(107)66(104)61(99)47(3)113-83/h37,39,47-48,51-57,59-86,90-94,97,99-111H,7-36,38,40-46H2,1-6H3,(H,87,95)(H,88,96)(H,89,98)/b39-37+/t47-,48-,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,75-,76-,77-,78+,79+,80+,81+,82-,83-,84-,85+,86+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][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:58](=[N:89][C@@H:51]([CH2:46][O:112][C@H:82]1[C@H:71]([OH:109])[C@@H:68]([OH:106])[C@H:75]([O:121][C@H:85]2[C@H:72]([OH:110])[C@@H:79]([O:125][C@H:81]3[C@H:60]([N:88]=[C:50]([CH3:6])[OH:96])[C@@H:77]([O:123][C@@H:84]4[C@@H:70]([OH:108])[C@H:67]([OH:105])[C@H:62]([OH:100])[C@@H:48]([CH3:4])[O:114]4)[C@H:76]([O:122][C@H:86]4[C@H:73]([OH:111])[C@@H:78]([O:124][C@H:80]5[C@H:59]([N:87]=[C:49]([CH3:5])[OH:95])[C@@H:65]([OH:103])[C@H:74]([O:120][C@@H:83]6[C@@H:69]([OH:107])[C@H:66]([OH:104])[C@H:61]([OH:99])[C@@H:47]([CH3:3])[O:113]6)[C@@H:55]([CH2:43][OH:92])[O:117]5)[C@@H:63]([OH:101])[C@@H:54]([CH2:42][OH:91])[O:116]4)[C@@H:57]([CH2:45][OH:94])[O:118]3)[C@@H:64]([OH:102])[C@@H:53]([CH2:41][OH:90])[O:115]2)[C@@H:56]([CH2:44][OH:93])[O:119]1)[C@@H:52](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:97])[OH:98] |
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