| Properties | Image |
|---|
| MNX_ID | MNXM1392283 |
 |
| reference | chebi:210421 |
| formula | C22H28N2O8 |
| global charge | 0 |
| mol weight | 448.472 |
| InChIKey | YTWNEOFIUIUJTG-PVVCQKLLSA-N |
| InChI | InChI=1S/C22H28N2O8/c1-3-15(2)20(22(31)32)24-18(26)13-11-9-7-5-4-6-8-10-12-17(25)23-16(21(29)30)14-19(27)28/h4-13,15-16,20H,3,14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)(H,31,32)/b5-4+,8-6+,9-7+,12-10+,13-11+/t15-,16-,20-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C22H28N2O8/c1-3-15(2)20(22(31)32)24-18(26)13-11-9-7-5-4-6-8-10-12-17(25)23-16(21(29)30)14-19(27)28/h4-13,15-16,20H,3,14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)(H,31,32)/b5-4+,8-6+,9-7+,12-10+,13-11+/t15-,16-,20-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@H:15]([CH3:2])[C@@H:20]([C:22](=[O:31])[OH:32])/[N:24]=[C:18](/[CH:13]=[CH:11]/[CH:9]=[CH:7]/[CH:5]=[CH:4]/[CH:6]=[CH:8]/[CH:10]=[CH:12]/[C:17](=[N:23]/[C@@H:16]([CH2:14][C:19](=[O:27])[OH:28])[C:21](=[O:29])[OH:30])[OH:25])[OH:26] |
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