| Properties | Image |
|---|
| MNX_ID | MNXM29993 |
 |
| reference | lipidmapsM:LMSP0502AK02 |
| formula | C80H144N2O37 |
| global charge | 0 |
| mol weight | 1726.009 |
| InChIKey | NBIRHYVAJISNRV-DLWZYDBCSA-N |
| InChI | InChI=1S/C80H144N2O37/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(91)82-44(45(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-106-75-65(103)61(99)68(50(39-87)112-75)114-78-66(104)62(100)69(51(40-88)113-78)115-79-67(105)71(57(95)48(37-85)110-79)117-74-53(81-43(4)89)70(56(94)47(36-84)108-74)116-80-73(119-76-63(101)59(97)54(92)42(3)107-76)72(58(96)49(38-86)111-80)118-77-64(102)60(98)55(93)46(35-83)109-77/h31,33,42,44-51,53-80,83-88,90,92-105H,5-30,32,34-41H2,1-4H3,(H,81,89)(H,82,91)/b33-31+/t42-,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]6O)[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)NC(=O)CCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H144N2O37/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(91)82-44(45(90)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-106-75-65(103)61(99)68(50(39-87)112-75)114-78-66(104)62(100)69(51(40-88)113-78)115-79-67(105)71(57(95)48(37-85)110-79)117-74-53(81-43(4)89)70(56(94)47(36-84)108-74)116-80-73(119-76-63(101)59(97)54(92)42(3)107-76)72(58(96)49(38-86)111-80)118-77-64(102)60(98)55(93)46(35-83)109-77/h31,33,42,44-51,53-80,83-88,90,92-105H,5-30,32,34-41H2,1-4H3,(H,81,89)(H,82,91)/b33-31+/t42-,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][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][C:52](=[N:82][C@@H:44]([CH2:41][O:106][C@H:75]1[C@H:65]([OH:103])[C@@H:61]([OH:99])[C@H:68]([O:114][C@H:78]2[C@H:66]([OH:104])[C@@H:62]([OH:100])[C@@H:69]([O:115][C@@H:79]3[C@H:67]([OH:105])[C@@H:71]([O:117][C@H:74]4[C@H:53]([N:81]=[C:43]([CH3:4])[OH:89])[C@@H:70]([O:116][C@H:80]5[C@H:73]([O:119][C@@H:76]6[C@@H:63]([OH:101])[C@H:59]([OH:97])[C@H:54]([OH:92])[C@@H:42]([CH3:3])[O:107]6)[C@@H:72]([O:118][C@@H:77]6[C@H:64]([OH:102])[C@@H:60]([OH:98])[C@@H:55]([OH:93])[C@@H:46]([CH2:35][OH:83])[O:109]6)[C@@H:58]([OH:96])[C@@H:49]([CH2:38][OH:86])[O:111]5)[C@@H:56]([OH:94])[C@@H:47]([CH2:36][OH:84])[O:108]4)[C@@H:57]([OH:95])[C@@H:48]([CH2:37][OH:85])[O:110]3)[C@@H:51]([CH2:40][OH:88])[O:113]2)[C@@H:50]([CH2:39][OH:87])[O:112]1)[C@@H:45](/[CH:33]=[CH:31]/[CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:90])[OH:91] |
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