| Properties | Image |
|---|
| MNX_ID | MNXM25547 |
 |
| reference | lipidmapsM:LMSP0504AS03 |
| formula | C84H151N3O36 |
| global charge | 0 |
| mol weight | 1779.117 |
| InChIKey | HORWRSKPVXJRQJ-CVPOGABZSA-N |
| InChI | InChI=1S/C84H151N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-56(96)87-49(50(95)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)44-110-80-69(107)66(104)72(54(42-91)117-80)118-83-70(108)76(62(100)52(40-89)114-83)123-79-58(86-48(6)94)75(73(55(43-92)116-79)119-81-67(105)64(102)59(97)45(3)111-81)121-84-71(109)77(63(101)53(41-90)115-84)122-78-57(85-47(5)93)74(61(99)51(39-88)113-78)120-82-68(106)65(103)60(98)46(4)112-82/h35,37,45-46,49-55,57-84,88-92,95,97-109H,7-34,36,38-44H2,1-6H3,(H,85,93)(H,86,94)(H,87,96)/b37-35+/t45-,46-,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](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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](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]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C84H151N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-56(96)87-49(50(95)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)44-110-80-69(107)66(104)72(54(42-91)117-80)118-83-70(108)76(62(100)52(40-89)114-83)123-79-58(86-48(6)94)75(73(55(43-92)116-79)119-81-67(105)64(102)59(97)45(3)111-81)121-84-71(109)77(63(101)53(41-90)115-84)122-78-57(85-47(5)93)74(61(99)51(39-88)113-78)120-82-68(106)65(103)60(98)46(4)112-82/h35,37,45-46,49-55,57-84,88-92,95,97-109H,7-34,36,38-44H2,1-6H3,(H,85,93)(H,86,94)(H,87,96)/b37-35+/t45-,46-,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][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:22][CH2:23][CH2:24][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:56](=[N:87][C@@H:49]([CH2:44][O:110][C@H:80]1[C@H:69]([OH:107])[C@@H:66]([OH:104])[C@H:72]([O:118][C@H:83]2[C@H:70]([OH:108])[C@@H:76]([O:123][C@H:79]3[C@H:58]([N:86]=[C:48]([CH3:6])[OH:94])[C@@H:75]([O:121][C@H:84]4[C@H:71]([OH:109])[C@@H:77]([O:122][C@H:78]5[C@H:57]([N:85]=[C:47]([CH3:5])[OH:93])[C@@H:74]([O:120][C@@H:82]6[C@@H:68]([OH:106])[C@H:65]([OH:103])[C@H:60]([OH:98])[C@@H:46]([CH3:4])[O:112]6)[C@H:61]([OH:99])[C@@H:51]([CH2:39][OH:88])[O:113]5)[C@@H:63]([OH:101])[C@@H:53]([CH2:41][OH:90])[O:115]4)[C@H:73]([O:119][C@@H:81]4[C@@H:67]([OH:105])[C@H:64]([OH:102])[C@H:59]([OH:97])[C@@H:45]([CH3:3])[O:111]4)[C@@H:55]([CH2:43][OH:92])[O:116]3)[C@@H:62]([OH:100])[C@@H:52]([CH2:40][OH:89])[O:114]2)[C@@H:54]([CH2:42][OH:91])[O:117]1)[C@@H:50](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH3:2])[OH:95])[OH:96] |
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