| Properties | Image |
|---|
| MNX_ID | MNXM28858 |
 |
| reference | lipidmapsM:LMSP0505AG06 |
| formula | C82H150N2O31 |
| global charge | 0 |
| mol weight | 1660.085 |
| InChIKey | LNRMWVJVTXJQIZ-PAWCKVQWSA-N |
| InChI | InChI=1S/C82H150N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-58(91)84-52(53(90)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)48-104-78-70(102)67(99)72(56(46-87)110-78)111-81-71(103)75(63(95)55(45-86)107-81)114-77-59(83-51(5)89)74(113-79-68(100)64(96)60(92)49(3)105-79)73(57(47-88)109-77)112-82-76(66(98)62(94)54(44-85)108-82)115-80-69(101)65(97)61(93)50(4)106-80/h40,42,49-50,52-57,59-82,85-88,90,92-103H,6-39,41,43-48H2,1-5H3,(H,83,89)(H,84,91)/b42-40+/t49-,50-,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 | 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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](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)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C82H150N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-58(91)84-52(53(90)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)48-104-78-70(102)67(99)72(56(46-87)110-78)111-81-71(103)75(63(95)55(45-86)107-81)114-77-59(83-51(5)89)74(113-79-68(100)64(96)60(92)49(3)105-79)73(57(47-88)109-77)112-82-76(66(98)62(94)54(44-85)108-82)115-80-69(101)65(97)61(93)50(4)106-80/h40,42,49-50,52-57,59-82,85-88,90,92-103H,6-39,41,43-48H2,1-5H3,(H,83,89)(H,84,91)/b42-40+/t49-,50-,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][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][CH2:41][CH2:43][C:58](=[N:84][C@@H:52]([CH2:48][O:104][C@H:78]1[C@H:70]([OH:102])[C@@H:67]([OH:99])[C@H:72]([O:111][C@H:81]2[C@H:71]([OH:103])[C@@H:75]([O:114][C@H:77]3[C@H:59]([N:83]=[C:51]([CH3:5])[OH:89])[C@@H:74]([O:113][C@@H:79]4[C@@H:68]([OH:100])[C@H:64]([OH:96])[C@H:60]([OH:92])[C@@H:49]([CH3:3])[O:105]4)[C@H:73]([O:112][C@H:82]4[C@H:76]([O:115][C@@H:80]5[C@@H:69]([OH:101])[C@H:65]([OH:97])[C@H:61]([OH:93])[C@@H:50]([CH3:4])[O:106]5)[C@@H:66]([OH:98])[C@@H:62]([OH:94])[C@@H:54]([CH2:44][OH:85])[O:108]4)[C@@H:57]([CH2:47][OH:88])[O:109]3)[C@@H:63]([OH:95])[C@@H:55]([CH2:45][OH:86])[O:107]2)[C@@H:56]([CH2:46][OH:87])[O:110]1)[C@@H:53](/[CH:42]=[CH:40]/[CH2:38][CH2:36][CH2:34][CH2:32][CH2:30][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:90])[OH:91] |
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