| Properties | Image |
|---|
| MNX_ID | MNXM23716 |
 |
| reference | lipidmapsM:LMSP0501AD01 |
| formula | C46H87NO13 |
| global charge | 0 |
| mol weight | 862.196 |
| InChIKey | HLIJNIKSBCIDGO-ABNURBKPSA-N |
| InChI | InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39+,40-,41+,42-,43+,44+,45+,46-/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](O)[C@@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39+,40-,41+,42-,43+,44+,45+,46-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25]/[CH:27]=[CH:29]/[C@H:35]([C@H:34]([CH2:33][O:57][C@H:45]1[C@H:43]([OH:56])[C@@H:41]([OH:54])[C@H:44]([O:60][C@H:46]2[C@@H:42]([OH:55])[C@@H:40]([OH:53])[C@H:39]([OH:52])[C@@H:36]([CH2:31][OH:48])[O:58]2)[C@@H:37]([CH2:32][OH:49])[O:59]1)[N:47]=[C:38]([CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:51])[OH:50] |
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