| Properties | Image |
|---|
| MNX_ID | MNXM744966 |
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| reference | biggM:tyrphetyr |
| formula | C27H29N3O6 |
| global charge | 0 |
| mol weight | 491.544 |
| InChIKey | PHKQVWWHRYUCJL-TZRRMPRUSA-N |
| InChI | InChI=1S/C27H29N3O6/c28-22(14-18-6-10-20(31)11-7-18)25(33)29-23(15-17-4-2-1-3-5-17)26(34)30-24(27(35)36)16-19-8-12-21(32)13-9-19/h1-13,22-24,31-32H,14-16,28H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23+,24-/m1/s1 |
| SMILES | N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C27H29N3O6/c28-22(14-18-6-10-20(31)11-7-18)25(33)29-23(15-17-4-2-1-3-5-17)26(34)30-24(27(35)36)16-19-8-12-21(32)13-9-19/h1-13,22-24,31-32H,14-16,28H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23+,24-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:17]([CH2:15][C@@H:23]([C:26](=[N:30][C@H:24]([CH2:16][C:19]2=[CH:9][CH:13]=[C:21]([OH:32])[CH:12]=[CH:8]2)[C:27](=[O:35])[OH:36])[OH:34])[N:29]=[C:25]([C@@H:22]([CH2:14][C:18]2=[CH:7][CH:11]=[C:20]([OH:31])[CH:10]=[CH:6]2)[NH2:28])[OH:33])[CH:5]=[CH:3]1 |
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