| Properties | Image |
|---|
| MNX_ID | MNXM1371647 |
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| reference | metacycM:512-DIHYDROXANTHOMMATIN |
| formula | C20H13N3O8 |
| global charge | -2 |
| mol weight | 423.337 |
| InChIKey | DUZGAFQCONXUOJ-RFXRWSEHSA-L |
| InChI | InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,18,23H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t8-,18?/m0/s1 |
| SMILES | [NH3+][C@@H](CC(=O)C1=CC=CC2=C1NC1C(=CC(=O)C3=C1C([O-])=CC(C(=O)[O-])=N3)O2)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,18,23H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/t8-,18?/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][C:7]([C:10]([CH2:4][C@@H:8]([C:19](=[O:27])[OH:28])[NH2:21])=[O:24])=[C:16]2[C:13](=[CH:3]1)[O:31][C:14]1=[CH:6][C:12](=[O:26])[C:17]3=[N:22][C:9]([C:20](=[O:29])[OH:30])=[CH:5][C:11]([OH:25])=[C:15]3[CH:18]1[NH:23]2 |
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