| Properties | Image |
|---|
| MNX_ID | MNXM22775 |
 |
| reference | lipidmapsM:LMPK12010389 |
| formula | C33H39O19 |
| global charge | 1 |
| mol weight | 739.656 |
| InChIKey | HZAKNKYJKHNQEI-DLZQJLDISA-O |
| InChI | InChI=1S/C33H38O19/c1-12(35)4-23(37)47-11-22-26(40)28(42)30(44)32(52-22)49-17-8-14(36)7-16-15(17)9-20(50-33-29(43)27(41)25(39)21(10-34)51-33)31(48-16)13-5-18(45-2)24(38)19(6-13)46-3/h5-9,21-22,25-30,32-34,39-44H,4,10-11H2,1-3H3,(H-,36,38)/p+1/t21-,22-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O[C@@H]4O[C@H](COC(=O)CC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=CC3=[O+]2)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C33H38O19/c1-12(35)4-23(37)47-11-22-26(40)28(42)30(44)32(52-22)49-17-8-14(36)7-16-15(17)9-20(50-33-29(43)27(41)25(39)21(10-34)51-33)31(48-16)13-5-18(45-2)24(38)19(6-13)46-3/h5-9,21-22,25-30,32-34,39-44H,4,10-11H2,1-3H3,(H-,36,38)/t21-,22-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:12]([CH2:4][C:23](=[O:37])[O:47][CH2:11][C@@H:22]1[C@@H:26]([OH:40])[C@H:28]([OH:42])[C@@H:30]([OH:44])[C@H:32]([O:49][C:17]2=[CH:8][C:14]([OH:36])=[CH:7][C:16]3=[C:15]2[CH:9]=[C:20]([O:50][C@H:33]2[C@H:29]([OH:43])[C@@H:27]([OH:41])[C@H:25]([OH:39])[C@@H:21]([CH2:10][OH:34])[O:51]2)[C:31]([C:13]2=[CH:5][C:18]([O:45][CH3:2])=[C:24]([O-:38])[C:19]([O:46][CH3:3])=[CH:6]2)=[O+:48]3)[O:52]1)=[O:35] |
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