| Properties | Image |
|---|
| MNX_ID | MNXM26269 |
 |
| reference | lipidmapsM:LMSP0503AF04 |
| formula | C80H145N3O33 |
| global charge | 0 |
| mol weight | 1677.028 |
| InChIKey | XEGTXEFOICSRCC-WXGCXBGDSA-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)45-105-77-67(102)64(99)72(54(43-88)110-77)114-79-68(103)65(100)71(55(44-89)111-79)112-76-58(82-47(4)91)73(60(95)51(40-85)106-76)115-80-69(104)74(61(96)52(41-86)108-80)116-75-57(81-46(3)90)62(97)70(53(42-87)109-75)113-78-66(101)63(98)59(94)50(39-84)107-78/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[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)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)45-105-77-67(102)64(99)72(54(43-88)110-77)114-79-68(103)65(100)71(55(44-89)111-79)112-76-58(82-47(4)91)73(60(95)51(40-85)106-76)115-80-69(104)74(61(96)52(41-86)108-80)116-75-57(81-46(3)90)62(97)70(53(42-87)109-75)113-78-66(101)63(98)59(94)50(39-84)107-78/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:67]([OH:102])[C@@H:64]([OH:99])[C@H:72]([O:114][C@H:79]2[C@H:68]([OH:103])[C@@H:65]([OH:100])[C@@H:71]([O:112][C@H:76]3[C@H:58]([N:82]=[C:47]([CH3:4])[OH:91])[C@@H:73]([O:115][C@H:80]4[C@H:69]([OH:104])[C@@H:74]([O:116][C@H:75]5[C@H:57]([N:81]=[C:46]([CH3:3])[OH:90])[C@@H:62]([OH:97])[C@H:70]([O:113][C@H:78]6[C@H:66]([OH:101])[C@@H:63]([OH:98])[C@@H:59]([OH:94])[C@@H:50]([CH2:39][OH:84])[O:107]6)[C@@H:53]([CH2:42][OH:87])[O:109]5)[C@@H:61]([OH:96])[C@@H:52]([CH2:41][OH:86])[O:108]4)[C@@H:60]([OH:95])[C@@H:51]([CH2:40][OH:85])[O:106]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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