| Properties | Image |
|---|
| MNX_ID | MNXM33790 |
 |
| reference | lipidmapsM:LMPR01070058 |
| formula | C46H64O6 |
| global charge | 0 |
| mol weight | 713.012 |
| InChIKey | LIBOJHYHDLWKKI-XFTVYCRLSA-N |
| InChI | InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1 |
| SMILES | CCCCCC(=O)OC/C(C#CC1=C(C)C[C@@H](O)CC1(C)C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C |
MNX internals
| InChI (mnx) | InChI=1/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:11][CH2:12][CH2:13][CH2:24][C:43](=[O:50])[O:52][CH2:32]/[C:38](=[CH:23]\[CH:17]=[CH:21]\[C:34]([CH3:3])=[CH:19]\[CH:15]=[CH:14]\[CH:18]=[C:33]([CH3:2])\[CH:20]=[CH:16]\[CH:22]=[C:35](/[CH3:4])[C:42]([CH2:31][C@@:46]1([OH:51])[C@H:37]([CH3:6])[CH2:28][C:40](=[O:48])[CH2:30][C:45]1([CH3:9])[CH3:10])=[O:49])[C:25]#[C:26][C:41]1=[C:36]([CH3:5])[CH2:27][C@@H:39]([OH:47])[CH2:29][C:44]1([CH3:7])[CH3:8] |
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