| Properties | Image |
|---|
| MNX_ID | MNXM156736 |
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| reference | keggD:D04501 |
| formula | C25H31N2NaO5 |
| global charge | 0 |
| mol weight | 462.522 |
| InChIKey | WOHSQDNIXPEQAE-SLWCZEQYSA-M |
| InChI | InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20+,21+,23-;/m0./s1 |
| SMILES | CCCCCNC(=O)C1=COC([C@H]2[C@@H](CC3=CC=CC=C3CCC(=O)[O-])[C@H]3CC[C@H]2O3)=N1.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/t18-,20+,21+,23-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:2][CH2:3][CH2:6][CH2:13][N:26]=[C:24]([C:19]1=[CH:15][O:31][C:25]([C@H:23]2[C@@H:18]([CH2:14][C:17]3=[CH:8][CH:5]=[CH:4][CH:7]=[C:16]3[CH2:9][CH2:12][C:22](=[O:28])[OH:29])[C@H:20]3[CH2:10][CH2:11][C@H:21]2[O:32]3)=[N:27]1)[OH:30].[Na+:33] |
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