| Properties | Image |
|---|
| MNX_ID | MNXM1131368 |
 |
| reference | lipidmapsM:LMSL03001303 |
| formula | C44H80O13 |
| global charge | 0 |
| mol weight | 817.111 |
| InChIKey | IATBGRDFXZKHHL-FDMIWPFXSA-N |
| InChI | InChI=1S/C44H80O13/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(46)54-32-34-38(48)40(50)42(52)44(56-34)57-43-41(51)39(49)37(47)33(55-43)31-53-35(45)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33-34,37-44,47-52H,3-15,18-32H2,1-2H3/b17-16-/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1 |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C44H80O13/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(46)54-32-34-38(48)40(50)42(52)44(56-34)57-43-41(51)39(49)37(47)33(55-43)31-53-35(45)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33-34,37-44,47-52H,3-15,18-32H2,1-2H3/b17-16-/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15]/[CH:16]=[CH:17]\[CH2:18][CH2:20][CH2:22][CH2:24][CH2:26][CH2:28][CH2:30][C:36](=[O:46])[O:54][CH2:32][C@@H:34]1[C@@H:38]([OH:48])[C@H:40]([OH:50])[C@@H:42]([OH:52])[C@@H:44]([O:57][C@@H:43]2[C@H:41]([OH:51])[C@@H:39]([OH:49])[C@H:37]([OH:47])[C@@H:33]([CH2:31][O:53][C:35]([CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:19][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])=[O:45])[O:55]2)[O:56]1 |
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