| Properties | Image |
|---|
| MNX_ID | MNXM29313 |
 |
| reference | lipidmapsM:LMSP0601CY01 |
| formula | C83H147N3O40 |
| global charge | 0 |
| mol weight | 1827.07 |
| InChIKey | OBMQIJOTMLBLNK-DOXCJKFNSA-N |
| InChI | InChI=1S/C83H147N3O40/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(95)45(86-54(98)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-113-77-67(109)64(106)69(52(39-91)118-77)120-80-68(110)74(126-83(82(111)112)34-47(96)55(84-43(4)93)72(125-83)58(100)48(97)35-87)70(53(40-92)119-80)121-76-56(85-44(5)94)71(60(102)50(37-89)115-76)122-81-75(124-78-65(107)62(104)57(99)42(3)114-78)73(61(103)51(38-90)117-81)123-79-66(108)63(105)59(101)49(36-88)116-79/h30,32,42,45-53,55-81,87-92,95-97,99-110H,6-29,31,33-41H2,1-5H3,(H,84,93)(H,85,94)(H,86,98)(H,111,112)/b32-30+/t42-,45+,46-,47+,48-,49-,50-,51-,52-,53-,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+,81+,83+/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]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@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C83H147N3O40/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(95)45(86-54(98)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-113-77-67(109)64(106)69(52(39-91)118-77)120-80-68(110)74(126-83(82(111)112)34-47(96)55(84-43(4)93)72(125-83)58(100)48(97)35-87)70(53(40-92)119-80)121-76-56(85-44(5)94)71(60(102)50(37-89)115-76)122-81-75(124-78-65(107)62(104)57(99)42(3)114-78)73(61(103)51(38-90)117-81)123-79-66(108)63(105)59(101)49(36-88)116-79/h30,32,42,45-53,55-81,87-92,95-97,99-110H,6-29,31,33-41H2,1-5H3,(H,84,93)(H,85,94)(H,86,98)(H,111,112)/b32-30+/t42-,45+,46-,47+,48-,49-,50-,51-,52-,53-,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+,81+,83+/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:46]([C@H:45]([CH2:41][O:113][C@H:77]1[C@H:67]([OH:109])[C@@H:64]([OH:106])[C@H:69]([O:120][C@H:80]2[C@H:68]([OH:110])[C@@H:74]([O:126][C@:83]3([C:82](=[O:111])[OH:112])[CH2:34][C@H:47]([OH:96])[C@@H:55]([N:84]=[C:43]([CH3:4])[OH:93])[C@H:72]([C@@H:58]([C@@H:48]([CH2:35][OH:87])[OH:97])[OH:100])[O:125]3)[C@@H:70]([O:121][C@H:76]3[C@H:56]([N:85]=[C:44]([CH3:5])[OH:94])[C@@H:71]([O:122][C@H:81]4[C@H:75]([O:124][C@@H:78]5[C@@H:65]([OH:107])[C@H:62]([OH:104])[C@H:57]([OH:99])[C@@H:42]([CH3:3])[O:114]5)[C@@H:73]([O:123][C@@H:79]5[C@H:66]([OH:108])[C@@H:63]([OH:105])[C@@H:59]([OH:101])[C@@H:49]([CH2:36][OH:88])[O:116]5)[C@@H:61]([OH:103])[C@@H:51]([CH2:38][OH:90])[O:117]4)[C@@H:60]([OH:102])[C@@H:50]([CH2:37][OH:89])[O:115]3)[C@@H:53]([CH2:40][OH:92])[O:119]2)[C@@H:52]([CH2:39][OH:91])[O:118]1)[N:86]=[C:54]([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:98])[OH:95] |
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