| Properties | Image |
|---|
| MNX_ID | MNXM27480 |
 |
| reference | lipidmapsM:LMSP0503AL01 |
| formula | C80H143N3O37 |
| global charge | 0 |
| mol weight | 1739.008 |
| InChIKey | PBPOKZPNRKTOMK-BXXJUANESA-N |
| InChI | InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)69(50(38-88)113-76)116-78-66(105)63(102)68(51(39-89)114-78)115-75-54(82-43(5)91)70(57(96)47(35-85)110-75)117-80-73(120-77-64(103)61(100)55(94)41(3)108-77)72(59(98)49(37-87)112-80)119-79-67(106)71(58(97)48(36-86)111-79)118-74-53(81-42(4)90)60(99)56(95)46(34-84)109-74/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41-,44+,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]3O[C@H](CO)[C@H](O)[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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)69(50(38-88)113-76)116-78-66(105)63(102)68(51(39-89)114-78)115-75-54(82-43(5)91)70(57(96)47(35-85)110-75)117-80-73(120-77-64(103)61(100)55(94)41(3)108-77)72(59(98)49(37-87)112-80)119-79-67(106)71(58(97)48(36-86)111-79)118-74-53(81-42(4)90)60(99)56(95)46(34-84)109-74/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41-,44+,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][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28]/[CH:30]=[CH:32]/[C@H:45]([C@H:44]([CH2:40][O:107][C@H:76]1[C@H:65]([OH:104])[C@@H:62]([OH:101])[C@H:69]([O:116][C@H:78]2[C@H:66]([OH:105])[C@@H:63]([OH:102])[C@@H:68]([O:115][C@H:75]3[C@H:54]([N:82]=[C:43]([CH3:5])[OH:91])[C@@H:70]([O:117][C@H:80]4[C@H:73]([O:120][C@@H:77]5[C@@H:64]([OH:103])[C@H:61]([OH:100])[C@H:55]([OH:94])[C@@H:41]([CH3:3])[O:108]5)[C@@H:72]([O:119][C@@H:79]5[C@H:67]([OH:106])[C@@H:71]([O:118][C@H:74]6[C@H:53]([N:81]=[C:42]([CH3:4])[OH:90])[C@@H:60]([OH:99])[C@@H:56]([OH:95])[C@@H:46]([CH2:34][OH:84])[O:109]6)[C@@H:58]([OH:97])[C@@H:48]([CH2:36][OH:86])[O:111]5)[C@@H:59]([OH:98])[C@@H:49]([CH2:37][OH:87])[O:112]4)[C@@H:57]([OH:96])[C@@H:47]([CH2:35][OH:85])[O:110]3)[C@@H:51]([CH2:39][OH:89])[O:114]2)[C@@H:50]([CH2:38][OH:88])[O:113]1)[N:83]=[C:52]([CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:93])[OH:92] |
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