| Properties | Image |
|---|
| MNX_ID | MNXM1102198 |
 |
| reference | lipidmapsM:LMSP0505CU08 |
| formula | C84H151N3O32 |
| global charge | 0 |
| mol weight | 1715.121 |
| InChIKey | XXYSWGTVFLMBFM-BDELQGBPSA-N |
| InChI | InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)75(59(48-92)114-81)115-83-73(107)76(65(99)56(45-89)111-83)117-80-62(86-52(5)94)68(102)74(58(47-91)113-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(66(100)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50-,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-,75-,76+,77+,78-,79-,80+,81-,82-,83+,84+/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](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](O)[C@H]5NC(C)=O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)75(59(48-92)114-81)115-83-73(107)76(65(99)56(45-89)111-83)117-80-62(86-52(5)94)68(102)74(58(47-91)113-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(66(100)57(46-90)112-84)118-79-61(85-51(4)93)67(101)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50-,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-,75-,76+,77+,78-,79-,80+,81-,82-,83+,84+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18]/[CH:20]=[CH: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:60](=[N:87][C@@H:53]([CH2:49][O:108][C@H:81]1[C@H:72]([OH:106])[C@@H:70]([OH:104])[C@H:75]([O:115][C@H:83]2[C@H:73]([OH:107])[C@@H:76]([O:117][C@H:80]3[C@H:62]([N:86]=[C:52]([CH3:5])[OH:94])[C@@H:68]([OH:102])[C@H:74]([O:116][C@H:84]4[C@H:78]([O:119][C@@H:82]5[C@@H:71]([OH:105])[C@H:69]([OH:103])[C@H:63]([OH:97])[C@@H:50]([CH3:3])[O:109]5)[C@@H:77]([O:118][C@@H:79]5[C@H:61]([N:85]=[C:51]([CH3:4])[OH:93])[C@@H:67]([OH:101])[C@@H:64]([OH:98])[C@@H:55]([CH2:44][OH:88])[O:110]5)[C@@H:66]([OH:100])[C@@H:57]([CH2:46][OH:90])[O:112]4)[C@@H:58]([CH2:47][OH:91])[O:113]3)[C@@H:65]([OH:99])[C@@H:56]([CH2:45][OH:89])[O:111]2)[C@@H:59]([CH2:48][OH:92])[O:114]1)[C@@H:54](/[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:95])[OH:96] |
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