| Properties | Image |
|---|
| MNX_ID | MNXM25224 |
 |
| reference | lipidmapsM:LMSP0502AI08 |
| formula | C82H148N2O32 |
| global charge | 0 |
| mol weight | 1674.068 |
| InChIKey | ZMLQPJQDIUTOHN-GIXNZKRESA-N |
| InChI | InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)110-78)112-80-70(103)67(100)73(57(47-89)111-80)113-81-71(104)75(63(96)55(45-87)108-81)115-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(65(98)61(94)53(43-85)109-82)116-79-68(101)64(97)60(93)49(3)106-79/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49-,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+/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-69(102)66(99)72(56(46-88)110-78)112-80-70(103)67(100)73(57(47-89)111-80)113-81-71(104)75(63(96)55(45-87)108-81)115-77-59(83-50(4)90)74(62(95)54(44-86)107-77)114-82-76(65(98)61(94)53(43-85)109-82)116-79-68(101)64(97)60(93)49(3)106-79/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49-,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+/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][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:58](=[N:84][C@@H:51]([CH2:48][O:105][C@H:78]1[C@H:69]([OH:102])[C@@H:66]([OH:99])[C@H:72]([O:112][C@H:80]2[C@H:70]([OH:103])[C@@H:67]([OH:100])[C@@H:73]([O:113][C@@H:81]3[C@H:71]([OH:104])[C@@H:75]([O:115][C@H:77]4[C@H:59]([N:83]=[C:50]([CH3:4])[OH:90])[C@@H:74]([O:114][C@H:82]5[C@H:76]([O:116][C@@H:79]6[C@@H:68]([OH:101])[C@H:64]([OH:97])[C@H:60]([OH:93])[C@@H:49]([CH3:3])[O:106]6)[C@@H:65]([OH:98])[C@@H:61]([OH:94])[C@@H:53]([CH2:43][OH:85])[O:109]5)[C@@H:62]([OH:95])[C@@H:54]([CH2:44][OH:86])[O:107]4)[C@@H:63]([OH:96])[C@@H:55]([CH2:45][OH:87])[O:108]3)[C@@H:57]([CH2:47][OH:89])[O:111]2)[C@@H:56]([CH2:46][OH:88])[O:110]1)[C@@H:52](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:91])[OH:92] |
|