| Properties | Image |
|---|
| MNX_ID | MNXM27898 |
 |
| reference | lipidmapsM:LMSP0502BI04 |
| formula | C86H155N3O37 |
| global charge | 0 |
| mol weight | 1823.17 |
| InChIKey | CKHHGRNDMOKSCR-IQXXNUDWSA-N |
| InChI | InChI=1S/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(98)89-50(51(97)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-113-83-71(109)68(106)74(54(42-92)119-83)123-85-72(110)69(107)75(55(43-93)120-85)124-86-73(111)78(64(102)53(41-91)117-86)126-82-59(87-48(4)95)65(103)63(101)57(121-82)46-114-81-60(88-49(5)96)77(122-79-67(105)61(99)47(3)115-80(79)112)76(56(44-94)118-81)125-84-70(108)66(104)62(100)52(40-90)116-84/h36,38,47,50-57,59-86,90-94,97,99-112H,6-35,37,39-46H2,1-5H3,(H,87,95)(H,88,96)(H,89,98)/b38-36+/t47-,50-,51+,52+,53+,54+,55+,56+,57+,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-,85-,86+/m0/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]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]6[C@H](O)[C@H](O)[C@H](C)O[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C86H155N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-58(98)89-50(51(97)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-113-83-71(109)68(106)74(54(42-92)119-83)123-85-72(110)69(107)75(55(43-93)120-85)124-86-73(111)78(64(102)53(41-91)117-86)126-82-59(87-48(4)95)65(103)63(101)57(121-82)46-114-81-60(88-49(5)96)77(122-79-67(105)61(99)47(3)115-80(79)112)76(56(44-94)118-81)125-84-70(108)66(104)62(100)52(40-90)116-84/h36,38,47,50-57,59-86,90-94,97,99-112H,6-35,37,39-46H2,1-5H3,(H,87,95)(H,88,96)(H,89,98)/b38-36+/t47-,50-,51+,52+,53+,54+,55+,56+,57+,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-,85-,86+/m0/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][CH2:24][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][CH2:39][C:58](=[N:89][C@@H:50]([CH2:45][O:113][C@H:83]1[C@H:71]([OH:109])[C@@H:68]([OH:106])[C@H:74]([O:123][C@H:85]2[C@H:72]([OH:110])[C@@H:69]([OH:107])[C@@H:75]([O:124][C@@H:86]3[C@H:73]([OH:111])[C@@H:78]([O:126][C@H:82]4[C@H:59]([N:87]=[C:48]([CH3:4])[OH:95])[C@@H:65]([OH:103])[C@@H:63]([OH:101])[C@@H:57]([CH2:46][O:114][C@H:81]5[C@H:60]([N:88]=[C:49]([CH3:5])[OH:96])[C@@H:77]([O:122][C@H:79]6[C@H:67]([OH:105])[C@H:61]([OH:99])[C@H:47]([CH3:3])[O:115][C@H:80]6[OH:112])[C@H:76]([O:125][C@H:84]6[C@H:70]([OH:108])[C@@H:66]([OH:104])[C@@H:62]([OH:100])[C@@H:52]([CH2:40][OH:90])[O:116]6)[C@@H:56]([CH2:44][OH:94])[O:118]5)[O:121]4)[C@@H:64]([OH:102])[C@@H:53]([CH2:41][OH:91])[O:117]3)[C@@H:55]([CH2:43][OH:93])[O:120]2)[C@@H:54]([CH2:42][OH:92])[O:119]1)[C@@H:51](/[CH:38]=[CH:36]/[CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:97])[OH:98] |
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