| Properties | Image |
|---|
| MNX_ID | MNXM106294 |
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| reference | chebi:69646 |
| formula | C27H33NO13 |
| global charge | 0 |
| mol weight | 579.555 |
| InChIKey | UVMYLENKGIUJAG-ICNBXRGLSA-N |
| InChI | InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,7,9-11,13,16,19,21-23,26-27,29,32-34H,1,4-6,8,12H2,2H3,(H-,30,31,35,36)/b17-7+/t16-,19-,21-,22+,23-,26+,27+/m1/s1 |
| SMILES | C=C[C@@H]1/C(=C\CC2=C[N+](CCCC(=O)O)=CC(C(=O)[O-])=C2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,7,9-11,13,16,19,21-23,26-27,29,32-34H,1,4-6,8,12H2,2H3,(H-,30,31,35,36)/b17-7+/t16-,19-,21-,22+,23-,26+,27+/m1/s1 |
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| SMILES (mnx) | [CH2:1]=[CH:3][C@@H:16]1/[C:17](=[CH:7]\[CH2:6][C:14]2=[CH:9][C:15]([C:24](=[O:35])[O-:36])=[CH:11][N+:28]([CH2:8][CH2:4][CH2:5][C:20](=[O:30])[OH:31])=[CH:10]2)[C:18]([C:25](=[O:37])[O:38][CH3:2])=[CH:13][O:39][C@H:26]1[O:41][C@H:27]1[C@H:23]([OH:34])[C@@H:22]([OH:33])[C@H:21]([OH:32])[C@@H:19]([CH2:12][OH:29])[O:40]1 |
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