| Properties | Image |
|---|
| MNX_ID | MNXM157931 |
 |
| reference | keggD:D10371 |
| formula | C22H29N2O4 |
| global charge | 1 |
| mol weight | 385.484 |
| InChIKey | ATCVVCBJNHXIEX-MUPDHMHUSA-O |
| InChI | InChI=1S/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/p+1/t17?,21-,22-,24+/m1/s1 |
| SMILES | C[N@@+]1(CC2CC2)CC[C@]23CC(=O)CC[C@@]2(O)C1CC1=C3C(O)=C(C(N)=O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C22H28N2O4/c1-24(12-13-2-3-13)9-8-21-11-15(25)6-7-22(21,28)17(24)10-14-4-5-16(20(23)27)19(26)18(14)21/h4-5,13,17,28H,2-3,6-12H2,1H3,(H2-,23,26,27)/t17?,21-,22-,24?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][N+:24]1([CH2:12][CH:13]2[CH2:2][CH2:3]2)[CH2:9][CH2:8][C@:21]23[CH2:11][C:15](=[O:25])[CH2:6][CH2:7][C@@:22]2([OH:28])[CH:17]1[CH2:10][C:14]1=[C:18]3[C:19]([OH:26])=[C:16]([C:20](=[NH:23])[O-:27])[CH:5]=[CH:4]1 |
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