| Properties | Image |
|---|
| MNX_ID | MNXM28586 |
 |
| reference | lipidmapsM:LMSP0502AK06 |
| formula | C88H160N2O37 |
| global charge | 0 |
| mol weight | 1838.225 |
| InChIKey | PRYRRQXCKBEYQK-PKWPHSIRSA-N |
| InChI | InChI=1S/C88H160N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(99)90-52(53(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-114-83-73(111)69(107)76(58(47-95)120-83)122-86-74(112)70(108)77(59(48-96)121-86)123-87-75(113)79(65(103)56(45-93)118-87)125-82-61(89-51(4)97)78(64(102)55(44-92)116-82)124-88-81(127-84-71(109)67(105)62(100)50(3)115-84)80(66(104)57(46-94)119-88)126-85-72(110)68(106)63(101)54(43-91)117-85/h39,41,50,52-59,61-88,91-96,98,100-113H,5-38,40,42-49H2,1-4H3,(H,89,97)(H,90,99)/b41-39+/t50-,52+,53-,54-,55-,56-,57-,58-,59-,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+,87-,88+/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)CCCCCCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C88H160N2O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(99)90-52(53(98)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-114-83-73(111)69(107)76(58(47-95)120-83)122-86-74(112)70(108)77(59(48-96)121-86)123-87-75(113)79(65(103)56(45-93)118-87)125-82-61(89-51(4)97)78(64(102)55(44-92)116-82)124-88-81(127-84-71(109)67(105)62(100)50(3)115-84)80(66(104)57(46-94)119-88)126-85-72(110)68(106)63(101)54(43-91)117-85/h39,41,50,52-59,61-88,91-96,98,100-113H,5-38,40,42-49H2,1-4H3,(H,89,97)(H,90,99)/b41-39+/t50-,52+,53-,54-,55-,56-,57-,58-,59-,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+,87-,88+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][CH2:42][C:60](=[N:90][C@@H:52]([CH2:49][O:114][C@H:83]1[C@H:73]([OH:111])[C@@H:69]([OH:107])[C@H:76]([O:122][C@H:86]2[C@H:74]([OH:112])[C@@H:70]([OH:108])[C@@H:77]([O:123][C@@H:87]3[C@H:75]([OH:113])[C@@H:79]([O:125][C@H:82]4[C@H:61]([N:89]=[C:51]([CH3:4])[OH:97])[C@@H:78]([O:124][C@H:88]5[C@H:81]([O:127][C@@H:84]6[C@@H:71]([OH:109])[C@H:67]([OH:105])[C@H:62]([OH:100])[C@@H:50]([CH3:3])[O:115]6)[C@@H:80]([O:126][C@@H:85]6[C@H:72]([OH:110])[C@@H:68]([OH:106])[C@@H:63]([OH:101])[C@@H:54]([CH2:43][OH:91])[O:117]6)[C@@H:66]([OH:104])[C@@H:57]([CH2:46][OH:94])[O:119]5)[C@@H:64]([OH:102])[C@@H:55]([CH2:44][OH:92])[O:116]4)[C@@H:65]([OH:103])[C@@H:56]([CH2:45][OH:93])[O:118]3)[C@@H:59]([CH2:48][OH:96])[O:121]2)[C@@H:58]([CH2:47][OH:95])[O:120]1)[C@@H:53](/[CH:41]=[CH:39]/[CH2:37][CH2:35][CH2:33][CH2:31][CH2:29][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:98])[OH:99] |
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