| Properties | Image |
|---|
| MNX_ID | MNXM160974 |
 |
| reference | keggD:D10163 |
| formula | C25H32N2O9 |
| global charge | 0 |
| mol weight | 504.536 |
| InChIKey | RARHXUAUPNYAJF-QSYGGRRVSA-N |
| InChI | InChI=1S/C21H26N2O4.C4H6O5/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12;5-2(4(8)9)1-3(6)7/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26);2,5H,1H2,(H,6,7)(H,8,9)/t16-,20-,21-;2-/m10/s1 |
| SMILES | NC(=O)C1=C(O)C2=C(C=C1)C[C@H]1N(CC3CC3)CC[C@@]23CC(=O)CC[C@@]13O.O=C(O)C[C@H](O)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H26N2O4.C4H6O5/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12;5-2(4(8)9)1-3(6)7/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26);2,5H,1H2,(H,6,7)(H,8,9)/t16-,20-,21-;2-/m10/s1 |
 |
| SMILES (mnx) | [CH2:1]1[CH2:2][CH:12]1[CH2:11][N:23]1[CH2:8][CH2:7][C@:20]23[CH2:10][C:14](=[O:24])[CH2:5][CH2:6][C@@:21]2([OH:27])[C@H:16]1[CH2:9][C:13]1=[C:17]3[C:18]([OH:25])=[C:15]([C:19](=[NH:22])[OH:26])[CH:4]=[CH:3]1.[CH2:28]([C@@H:29]([C:31](=[O:35])[OH:36])[OH:32])[C:30](=[O:33])[OH:34] |
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