| Properties | Image |
|---|
| MNX_ID | MNXM42376 |
 |
| reference | lipidmapsM:LMPK12110406 |
| formula | C42H40O25 |
| global charge | 0 |
| mol weight | 944.757 |
| InChIKey | VEZCNUXSJSUNJZ-RFVMUXMQSA-N |
| InChI | InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-35-28(51)27(50)33(38(56)57)65-41(35)67-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36+,40+,41-,42+/m0/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)O[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C(=O)C=C(C5=CC=C(O)C=C5)O4)C(O)=C3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-35-28(51)27(50)33(38(56)57)65-41(35)67-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36+,40+,41-,42+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:6][C:16]([OH:43])=[CH:7][CH:2]=[C:14]1/[CH:3]=[CH:10]/[C:23](=[O:47])[O:62][C@@H:35]1[C@@H:28]([OH:51])[C@H:27]([OH:50])[C@@H:33]([C:38](=[O:56])[OH:57])[O:65][C@H:41]1[O:67][C@@H:36]1[C@@H:31]([O:63][C@H:40]2[C@H:29]([OH:52])[C@@H:25]([OH:48])[C@H:26]([OH:49])[C@@H:32]([C:37](=[O:54])[OH:55])[O:64]2)[C@H:30]([OH:53])[C@@H:34]([C:39](=[O:58])[OH:59])[O:66][C@H:42]1[O:60][C:18]1=[CH:11][C:19]([OH:45])=[C:24]2[C:20](=[O:46])[CH:13]=[C:21]([C:15]3=[CH:5][CH:9]=[C:17]([OH:44])[CH:8]=[CH:4]3)[O:61][C:22]2=[CH:12]1 |
|