| Properties | Image |
|---|
| MNX_ID | MNXM38996 |
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| reference | chebi:62852 |
| formula | C22H29NO6 |
| global charge | 0 |
| mol weight | 403.475 |
| InChIKey | JEGKAYVSLKDROK-WCGJJXIBSA-N |
| InChI | InChI=1S/C22H29NO6/c1-22-7-6-14-13-3-2-12(24)8-16(13)18(29-11-20(26)23-10-21(27)28)9-15(14)17(22)4-5-19(22)25/h2-3,8,14-15,17-19,24-25H,4-7,9-11H2,1H3,(H,23,26)(H,27,28)/t14-,15-,17+,18-,19+,22+/m1/s1 |
| SMILES | C[C@]12CC[C@@H]3C4=CC=C(O)C=C4[C@H](OCC(=O)NCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O |
MNX internals
| InChI (mnx) | InChI=1/C22H29NO6/c1-22-7-6-14-13-3-2-12(24)8-16(13)18(29-11-20(26)23-10-21(27)28)9-15(14)17(22)4-5-19(22)25/h2-3,8,14-15,17-19,24-25H,4-7,9-11H2,1H3,(H,23,26)(H,27,28)/t14-,15-,17+,18-,19+,22+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@:22]12[CH2:7][CH2:6][C@@H:14]3[C:13]4=[C:16]([CH:8]=[C:12]([OH:24])[CH:2]=[CH:3]4)[C@H:18]([O:29][CH2:11][C:20](=[N:23][CH2:10][C:21](=[O:27])[OH:28])[OH:26])[CH2:9][C@H:15]3[C@@H:17]1[CH2:4][CH2:5][C@@H:19]2[OH:25] |
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