| Properties | Image |
|---|
| MNX_ID | MNXM150673 |
 |
| reference | lipidmapsM:LMST01010377 |
| formula | C53H92O7 |
| global charge | 0 |
| mol weight | 841.312 |
| InChIKey | NSLQLKQKIHUVTB-JWVIFZJZSA-N |
| InChI | InChI=1S/C53H92O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h14-15,28,38-39,41-46,48-51,55-57H,7-13,16-27,29-37H2,1-6H3/b15-14-/t39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCCCC(=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)CCCC(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/C53H92O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-47(54)58-37-46-48(55)49(56)50(57)51(60-46)59-41-32-34-52(5)40(36-41)28-29-42-44-31-30-43(39(4)26-24-25-38(2)3)53(44,6)35-33-45(42)52/h14-15,28,38-39,41-46,48-51,55-57H,7-13,16-27,29-37H2,1-6H3/b15-14-/t39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]/[CH:14]=[CH:15]\[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:27][C:47](=[O:54])[O:58][CH2:37][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[CH2:32][CH2:34][C@@:52]3([CH3:5])[C:40](=[CH:28][CH2:29][C@H:42]4[C@@H:44]5[CH2:31][CH2:30][C@H:43]([C@H:39]([CH3:4])[CH2:26][CH2:24][CH2:25][CH:38]([CH3:2])[CH3:3])[C@@:53]5([CH3:6])[CH2:35][CH2:33][C@@H:45]43)[CH2:36]2)[O:60]1 |
|