| Properties | Image |
|---|
| MNX_ID | MNXM27716 |
 |
| reference | lipidmapsM:LMPK12010043 |
| formula | C42H47O23 |
| global charge | 1 |
| mol weight | 919.815 |
| InChIKey | HTLUCIJWECOOTO-ZGHDLNAXSA-O |
| InChI | InChI=1S/C42H46O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h1-12,26-28,30-38,40-44,49-57H,13-15H2,(H2-,45,46,47,48)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)[O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C42H46O23/c43-13-26-30(49)33(52)36(55)40(63-26)60-23-11-19(46)10-22-20(23)12-25(39(59-22)17-3-5-18(45)6-4-17)62-42-38(57)35(54)32(51)28(65-42)15-58-29(48)8-2-16-1-7-21(47)24(9-16)61-41-37(56)34(53)31(50)27(14-44)64-41/h1-12,26-28,30-38,40-44,49-57H,13-15H2,(H2-,45,46,47,48)/b8-2?/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:7][C:21]([OH:47])=[C:24]([O:61][C@H:41]2[C@H:37]([OH:56])[C@@H:34]([OH:53])[C@H:31]([OH:50])[C@@H:27]([CH2:14][OH:44])[O:64]2)[CH:9]=[C:16]1[CH:2]=[CH:8][C:29]([O-:48])=[O+:58][CH2:15][C@@H:28]1[C@@H:32]([OH:51])[C@H:35]([OH:54])[C@@H:38]([OH:57])[C@H:42]([O:62][C:25]2=[CH:12][C:20]3=[C:22]([CH:10]=[C:19]([OH:46])[CH:11]=[C:23]3[O:60][C@H:40]3[C@H:36]([OH:55])[C@@H:33]([OH:52])[C@H:30]([OH:49])[C@@H:26]([CH2:13][OH:43])[O:63]3)[O:59][C:39]2=[C:17]2[CH:3]=[CH:5][C:18](=[O:45])[CH:6]=[CH:4]2)[O:65]1 |
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