| Properties | Image |
|---|
| MNX_ID | MNXM24464 |
 |
| reference | lipidmapsM:LMSP0503AH03 |
| formula | C84H151N3O37 |
| global charge | 0 |
| mol weight | 1795.116 |
| InChIKey | FQEQIXIFLDKQJH-XSFKCFRHSA-N |
| InChI | InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)65(104)73(53(41-91)117-80)120-83-70(109)66(105)72(54(42-92)118-83)119-78-57(85-46(4)94)75(61(100)51(39-89)113-78)122-84-71(110)77(62(101)52(40-90)115-84)124-79-58(86-47(5)95)76(123-81-67(106)63(102)59(98)45(3)112-81)74(55(43-93)116-79)121-82-68(107)64(103)60(99)50(38-88)114-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45-,48+,49-,50-,51-,52-,53-,54-,55-,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-,82+,83+,84+/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)65(104)73(53(41-91)117-80)120-83-70(109)66(105)72(54(42-92)118-83)119-78-57(85-46(4)94)75(61(100)51(39-89)113-78)122-84-71(110)77(62(101)52(40-90)115-84)124-79-58(86-47(5)95)76(123-81-67(106)63(102)59(98)45(3)112-81)74(55(43-93)116-79)121-82-68(107)64(103)60(99)50(38-88)114-82/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45-,48+,49-,50-,51-,52-,53-,54-,55-,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-,82+,83+,84+/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][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:56](=[N:87][C@@H:48]([CH2:44][O:111][C@H:80]1[C@H:69]([OH:108])[C@@H:65]([OH:104])[C@H:73]([O:120][C@H:83]2[C@H:70]([OH:109])[C@@H:66]([OH:105])[C@@H:72]([O:119][C@H:78]3[C@H:57]([N:85]=[C:46]([CH3:4])[OH:94])[C@@H:75]([O:122][C@H:84]4[C@H:71]([OH:110])[C@@H:77]([O:124][C@H:79]5[C@H:58]([N:86]=[C:47]([CH3:5])[OH:95])[C@@H:76]([O:123][C@@H:81]6[C@@H:67]([OH:106])[C@H:63]([OH:102])[C@H:59]([OH:98])[C@@H:45]([CH3:3])[O:112]6)[C@H:74]([O:121][C@H:82]6[C@H:68]([OH:107])[C@@H:64]([OH:103])[C@@H:60]([OH:99])[C@@H:50]([CH2:38][OH:88])[O:114]6)[C@@H:55]([CH2:43][OH:93])[O:116]5)[C@@H:62]([OH:101])[C@@H:52]([CH2:40][OH:90])[O:115]4)[C@@H:61]([OH:100])[C@@H:51]([CH2:39][OH:89])[O:113]3)[C@@H:54]([CH2:42][OH:92])[O:118]2)[C@@H:53]([CH2:41][OH:91])[O:117]1)[C@@H:49](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:96])[OH:97] |
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