| Properties | Image |
|---|
| MNX_ID | MNXM25041 |
 |
| reference | lipidmapsM:LMSP0502BE04 |
| formula | C80H145N3O33 |
| global charge | 0 |
| mol weight | 1677.028 |
| InChIKey | WWYDYCPSHVSWQR-FPDTYVTESA-N |
| InChI | InChI=1S/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-66(101)64(99)70(54(43-88)110-77)112-78-67(102)65(100)71(55(44-89)111-78)113-79-68(103)74(62(97)52(41-86)108-79)116-76-58(82-47(4)91)72(60(95)51(40-85)107-76)114-80-69(104)73(61(96)53(42-87)109-80)115-75-57(81-46(3)90)63(98)59(94)50(39-84)106-75/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,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-/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](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]6NC(C)=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)CCCCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H145N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(93)83-48(49(92)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-105-77-66(101)64(99)70(54(43-88)110-77)112-78-67(102)65(100)71(55(44-89)111-78)113-79-68(103)74(62(97)52(41-86)108-79)116-76-58(82-47(4)91)72(60(95)51(40-85)107-76)114-80-69(104)73(61(96)53(42-87)109-80)115-75-57(81-46(3)90)63(98)59(94)50(39-84)106-75/h35,37,48-55,57-80,84-89,92,94-104H,5-34,36,38-45H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b37-35+/t48-,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-/m0/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][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][C:56](=[N:83][C@@H:48]([CH2:45][O:105][C@H:77]1[C@H:66]([OH:101])[C@@H:64]([OH:99])[C@H:70]([O:112][C@H:78]2[C@H:67]([OH:102])[C@@H:65]([OH:100])[C@@H:71]([O:113][C@@H:79]3[C@H:68]([OH:103])[C@@H:74]([O:116][C@H:76]4[C@H:58]([N:82]=[C:47]([CH3:4])[OH:91])[C@@H:72]([O:114][C@H:80]5[C@H:69]([OH:104])[C@@H:73]([O:115][C@@H:75]6[C@H:57]([N:81]=[C:46]([CH3:3])[OH:90])[C@@H:63]([OH:98])[C@@H:59]([OH:94])[C@@H:50]([CH2:39][OH:84])[O:106]6)[C@@H:61]([OH:96])[C@@H:53]([CH2:42][OH:87])[O:109]5)[C@@H:60]([OH:95])[C@@H:51]([CH2:40][OH:85])[O:107]4)[C@@H:62]([OH:97])[C@@H:52]([CH2:41][OH:86])[O:108]3)[C@@H:55]([CH2:44][OH:89])[O:111]2)[C@@H:54]([CH2:43][OH:88])[O:110]1)[C@@H:49](/[CH:37]=[CH:35]/[CH2:33][CH2:31][CH2:29][CH2:27][CH2:25][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:92])[OH:93] |
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