| Properties | Image |
|---|
| MNX_ID | MNXM732873 |
 |
| reference | metacycM:ISONOCARDICIN-A |
| formula | C23H23N4O9 |
| global charge | -1 |
| mol weight | 499.456 |
| InChIKey | CTNZOGJNVIFEBA-ASIAWSIFSA-M |
| InChI | InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-1/b26-18+/t16-,17-,19+/m0/s1 |
| SMILES | [NH3+][C@@H](CCOC1=CC=C(/C(=N\O)C(=O)N[C@H]2CN([C@@H](C(=O)[O-])C3=CC=C(O)C=C3)C2=O)C=C1)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/b26-18+/t16-,17-,19+/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:14]([OH:28])=[CH:6][CH:2]=[C:13]1[C@H:19]([C:23](=[O:33])[OH:34])[N:27]1[CH2:11][C@H:17](/[N:25]=[C:20]([C:18](/[C:12]2=[CH:4][CH:8]=[C:15]([O:36][CH2:10][CH2:9][C@@H:16]([C:22](=[O:31])[OH:32])[NH2:24])[CH:7]=[CH:3]2)=[N:26]/[OH:35])\[OH:29])[C:21]1=[O:30] |
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