| Properties | Image |
|---|
| MNX_ID | MNXM1131370 |
 |
| reference | lipidmapsM:LMSL03001305 |
| formula | C47H86O13 |
| global charge | 0 |
| mol weight | 859.192 |
| InChIKey | PMQOGNIUNGYTMM-CXSOGDFXSA-N |
| InChI | InChI=1S/C47H86O13/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-38(48)56-33-36-40(50)42(52)44(54)46(58-36)60-47-45(55)43(53)41(51)37(59-47)34-57-39(49)32-29-26-23-20-17-14-15-18-21-24-27-30-35(2)3/h11-12,35-37,40-47,50-55H,4-10,13-34H2,1-3H3/b12-11-/t36-,37-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C47H86O13/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-38(48)56-33-36-40(50)42(52)44(54)46(58-36)60-47-45(55)43(53)41(51)37(59-47)34-57-39(49)32-29-26-23-20-17-14-15-18-21-24-27-30-35(2)3/h11-12,35-37,40-47,50-55H,4-10,13-34H2,1-3H3/b12-11-/t36-,37-,40-,41-,42+,43+,44-,45-,46-,47-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:16][CH2:19][CH2:22][CH2:25][CH2:28][CH2:31][C:38](=[O:48])[O:56][CH2:33][C@@H:36]1[C@@H:40]([OH:50])[C@H:42]([OH:52])[C@@H:44]([OH:54])[C@@H:46]([O:60][C@@H:47]2[C@H:45]([OH:55])[C@@H:43]([OH:53])[C@H:41]([OH:51])[C@@H:37]([CH2:34][O:57][C:39]([CH2:32][CH2:29][CH2:26][CH2:23][CH2:20][CH2:17][CH2:14][CH2:15][CH2:18][CH2:21][CH2:24][CH2:27][CH2:30][CH:35]([CH3:2])[CH3:3])=[O:49])[O:59]2)[O:58]1 |
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