| Properties | Image |
|---|
| MNX_ID | MNXM102469 |
 |
| reference | keggC:C20337 |
| formula | C28H20N2Na2O8S2 |
| global charge | 0 |
| mol weight | 622.588 |
| InChIKey | FPAYXBWMYIMERV-UHFFFAOYSA-L |
| InChI | InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2 |
| SMILES | CC1=CC=C(NC2=CC=C(NC3=C(S(=O)(=O)[O-])C=C(C)C=C3)C3=C2C(=O)C2=C(C=CC=C2)C3=O)C(S(=O)(=O)[O-])=C1.[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1 |
 |
| SMILES (mnx) | [CH3:1][C:15]1=[CH:13][C:23]([S:39]([OH:33])(=[O:34])=[O:35])=[C:19]([NH:29][C:21]2=[C:25]3[C:26](=[C:22]([NH:30][C:20]4=[C:24]([S:40]([OH:36])(=[O:37])=[O:38])[CH:14]=[C:16]([CH3:2])[CH:8]=[CH:10]4)[CH:12]=[CH:11]2)[C:28](=[O:32])[C:18]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:17]2[C:27]3=[O:31])[CH:9]=[CH:7]1.[Na+:41].[Na+:42] |
|