| Properties | Image |
|---|
| MNX_ID | MNXM27091 |
 |
| reference | lipidmapsM:LMSP0505CN01 |
| formula | C80H143N3O36 |
| global charge | 0 |
| mol weight | 1723.009 |
| InChIKey | WSVKNRGKNOIFLC-IVZALLTESA-N |
| InChI | InChI=1S/C80H143N3O36/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(91)45(83-52(92)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-106-76-65(103)62(100)69(50(38-87)113-76)115-79-66(104)73(58(96)47(35-84)109-79)119-75-54(82-44(6)90)71(117-78-64(102)61(99)56(94)42(4)108-78)70(51(39-88)112-75)116-80-67(105)72(57(95)48(36-85)110-80)118-74-53(81-43(5)89)59(97)68(49(37-86)111-74)114-77-63(101)60(98)55(93)41(3)107-77/h31,33,41-42,45-51,53-80,84-88,91,93-105H,7-30,32,34-40H2,1-6H3,(H,81,89)(H,82,90)(H,83,92)/b33-31+/t41-,42-,45+,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77-,78-,79+,80+/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)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H143N3O36/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(91)45(83-52(92)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)40-106-76-65(103)62(100)69(50(38-87)113-76)115-79-66(104)73(58(96)47(35-84)109-79)119-75-54(82-44(6)90)71(117-78-64(102)61(99)56(94)42(4)108-78)70(51(39-88)112-75)116-80-67(105)72(57(95)48(36-85)110-80)118-74-53(81-43(5)89)59(97)68(49(37-86)111-74)114-77-63(101)60(98)55(93)41(3)107-77/h31,33,41-42,45-51,53-80,84-88,91,93-105H,7-30,32,34-40H2,1-6H3,(H,81,89)(H,82,90)(H,83,92)/b33-31+/t41-,42-,45+,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77-,78-,79+,80+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29]/[CH:31]=[CH:33]/[C@H:46]([C@H:45]([CH2:40][O:106][C@H:76]1[C@H:65]([OH:103])[C@@H:62]([OH:100])[C@H:69]([O:115][C@H:79]2[C@H:66]([OH:104])[C@@H:73]([O:119][C@H:75]3[C@H:54]([N:82]=[C:44]([CH3:6])[OH:90])[C@@H:71]([O:117][C@@H:78]4[C@@H:64]([OH:102])[C@H:61]([OH:99])[C@H:56]([OH:94])[C@@H:42]([CH3:4])[O:108]4)[C@H:70]([O:116][C@H:80]4[C@H:67]([OH:105])[C@@H:72]([O:118][C@H:74]5[C@H:53]([N:81]=[C:43]([CH3:5])[OH:89])[C@@H:59]([OH:97])[C@H:68]([O:114][C@@H:77]6[C@@H:63]([OH:101])[C@H:60]([OH:98])[C@H:55]([OH:93])[C@@H:41]([CH3:3])[O:107]6)[C@@H:49]([CH2:37][OH:86])[O:111]5)[C@@H:57]([OH:95])[C@@H:48]([CH2:36][OH:85])[O:110]4)[C@@H:51]([CH2:39][OH:88])[O:112]3)[C@@H:58]([OH:96])[C@@H:47]([CH2:35][OH:84])[O:109]2)[C@@H:50]([CH2:38][OH:87])[O:113]1)[N:83]=[C:52]([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][CH2:8][CH3:2])[OH:92])[OH:91] |
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