| Properties | Image |
|---|
| MNX_ID | MNXM27778 |
 |
| reference | lipidmapsM:LMSP0506AO07 |
| formula | C76H137N3O28 |
| global charge | 0 |
| mol weight | 1540.925 |
| InChIKey | BTDNYNFPNLKBSV-PHDWUDSUSA-N |
| InChI | InChI=1S/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(87)79-49(50(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-98-74-66(95)65(94)69(54(44-83)103-74)105-76-68(97)71(62(91)55(104-76)46-99-72-57(77-47(3)84)63(92)59(88)51(41-80)100-72)107-75-67(96)70(61(90)53(43-82)102-75)106-73-58(78-48(4)85)64(93)60(89)52(42-81)101-73/h19-20,37,39,49-55,57-76,80-83,86,88-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,84)(H,78,85)(H,79,87)/b20-19-,39-37+/t49-,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-/m0/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[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]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(87)79-49(50(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-98-74-66(95)65(94)69(54(44-83)103-74)105-76-68(97)71(62(91)55(104-76)46-99-72-57(77-47(3)84)63(92)59(88)51(41-80)100-72)107-75-67(96)70(61(90)53(43-82)102-75)106-73-58(78-48(4)85)64(93)60(89)52(42-81)101-73/h19-20,37,39,49-55,57-76,80-83,86,88-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,84)(H,78,85)(H,79,87)/b20-19-,39-37+/t49-,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-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17]/[CH:19]=[CH:20]\[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:28][CH2:30][CH2:32][CH2:34][CH2:36][CH2:38][CH2:40][C:56](=[N:79][C@@H:49]([CH2:45][O:98][C@H:74]1[C@H:66]([OH:95])[C@@H:65]([OH:94])[C@H:69]([O:105][C@H:76]2[C@H:68]([OH:97])[C@@H:71]([O:107][C@@H:75]3[C@H:67]([OH:96])[C@@H:70]([O:106][C@H:73]4[C@H:58]([N:78]=[C:48]([CH3:4])[OH:85])[C@@H:64]([OH:93])[C@@H:60]([OH:89])[C@@H:52]([CH2:42][OH:81])[O:101]4)[C@@H:61]([OH:90])[C@@H:53]([CH2:43][OH:82])[O:102]3)[C@@H:62]([OH:91])[C@@H:55]([CH2:46][O:99][C@H:72]3[C@H:57]([N:77]=[C:47]([CH3:3])[OH:84])[C@@H:63]([OH:92])[C@H:59]([OH:88])[C@@H:51]([CH2:41][OH:80])[O:100]3)[O:104]2)[C@@H:54]([CH2:44][OH:83])[O:103]1)[C@@H:50](/[CH:39]=[CH:37]/[CH2:35][CH2:33][CH2:31][CH2:29][CH2:27][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH3:2])[OH:86])[OH:87] |
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