| Properties | Image |
|---|
| MNX_ID | MNXM27679 |
 |
| reference | lipidmapsM:LMSP0506AL03 |
| formula | C80H144N4O33 |
| global charge | 0 |
| mol weight | 1690.027 |
| InChIKey | KEAJFCHDJXUIDZ-YJMRDLLSSA-N |
| InChI | InChI=1S/C80H144N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(94)84-48(49(93)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-106-78-68(103)67(102)71(54(42-89)112-78)114-80-70(105)74(64(99)55(113-80)44-107-75-57(81-45(3)90)65(100)60(95)50(38-85)108-75)117-79-69(104)73(63(98)53(41-88)111-79)116-77-59(83-47(5)92)72(62(97)52(40-87)110-77)115-76-58(82-46(4)91)66(101)61(96)51(39-86)109-76/h34,36,48-55,57-80,85-89,93,95-105H,6-33,35,37-44H2,1-5H3,(H,81,90)(H,82,91)(H,83,92)(H,84,94)/b36-34+/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[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]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C80H144N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(94)84-48(49(93)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-106-78-68(103)67(102)71(54(42-89)112-78)114-80-70(105)74(64(99)55(113-80)44-107-75-57(81-45(3)90)65(100)60(95)50(38-85)108-75)117-79-69(104)73(63(98)53(41-88)111-79)116-77-59(83-47(5)92)72(62(97)52(40-87)110-77)115-76-58(82-46(4)91)66(101)61(96)51(39-86)109-76/h34,36,48-55,57-80,85-89,93,95-105H,6-33,35,37-44H2,1-5H3,(H,81,90)(H,82,91)(H,83,92)(H,84,94)/b36-34+/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][CH2:6][CH2:8][CH2:10][CH2:12][CH2:14][CH2:16][CH2:18][CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH2:37][C:56](=[N:84][C@@H:48]([CH2:43][O:106][C@H:78]1[C@H:68]([OH:103])[C@@H:67]([OH:102])[C@H:71]([O:114][C@H:80]2[C@H:70]([OH:105])[C@@H:74]([O:117][C@@H:79]3[C@H:69]([OH:104])[C@@H:73]([O:116][C@H:77]4[C@H:59]([N:83]=[C:47]([CH3:5])[OH:92])[C@@H:72]([O:115][C@@H:76]5[C@H:58]([N:82]=[C:46]([CH3:4])[OH:91])[C@@H:66]([OH:101])[C@@H:61]([OH:96])[C@@H:51]([CH2:39][OH:86])[O:109]5)[C@@H:62]([OH:97])[C@@H:52]([CH2:40][OH:87])[O:110]4)[C@@H:63]([OH:98])[C@@H:53]([CH2:41][OH:88])[O:111]3)[C@@H:64]([OH:99])[C@@H:55]([CH2:44][O:107][C@H:75]3[C@H:57]([N:81]=[C:45]([CH3:3])[OH:90])[C@@H:65]([OH:100])[C@H:60]([OH:95])[C@@H:50]([CH2:38][OH:85])[O:108]3)[O:113]2)[C@@H:54]([CH2:42][OH:89])[O:112]1)[C@@H:49](/[CH:36]=[CH:34]/[CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:19][CH2:17][CH2:15][CH2:13][CH2:11][CH2:9][CH2:7][CH3:2])[OH:93])[OH:94] |
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