| Properties | Image |
|---|
| MNX_ID | MNXM1124090 |
 |
| reference | chebi:161492 |
| formula | C20H29N3O6 |
| global charge | 0 |
| mol weight | 407.467 |
| InChIKey | MGECUMGTSHYHEJ-QEWYBTABSA-N |
| InChI | InChI=1S/C20H29N3O6/c1-3-12(2)17(20(28)29)23-19(27)15(9-10-16(24)25)22-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/t12-,14-,15-,17-/m0/s1 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C20H29N3O6/c1-3-12(2)17(20(28)29)23-19(27)15(9-10-16(24)25)22-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/t12-,14-,15-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@H:12]([CH3:2])[C@@H:17]([C:20](=[O:28])[OH:29])[N:23]=[C:19]([C@H:15]([CH2:9][CH2:10][C:16](=[O:24])[OH:25])[N:22]=[C:18]([C@H:14]([CH2:11][C:13]1=[CH:7][CH:5]=[CH:4][CH:6]=[CH:8]1)[NH2:21])[OH:26])[OH:27] |
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