| Properties | Image |
|---|
| MNX_ID | MNXM150273 |
 |
| reference | lipidmapsM:LMST01040207 |
| formula | C53H94O7 |
| global charge | 0 |
| mol weight | 843.328 |
| InChIKey | WHXVFRBDLSVIIH-RUCVJHJTSA-N |
| InChI | InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t38-,39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t38-,39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][C:47](=[O:54])[O:58][CH2:36][C@@H:46]1[C@@H:48]([OH:55])[C@H:49]([OH:56])[C@@H:50]([OH:57])[C@H:51]([O:59][C@H:41]2[CH2:31][CH2:33][C@@:52]3([CH3:6])[C:40](=[CH:27][CH2:28][C@H:42]4[C@@H:44]5[CH2:30][CH2:29][C@H:43]([C@H:38]([CH3:5])[CH2:25][CH2:26][C@@H:39]([CH2:9][CH3:2])[CH:37]([CH3:3])[CH3:4])[C@@:53]5([CH3:7])[CH2:34][CH2:32][C@@H:45]43)[CH2:35]2)[O:60]1 |
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