Showing Metabocard for precorrin-3B (BASm0006313)
| Common Name | Precorrin-3b |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C43H44N4O17 |
| Average Mass | 888.83900 |
| Monoisotopic Mass | 888.27344 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | C[C@]1(O)c2[nH]c(c(CCC(=O)[O-])c2CC(=O)[O-])Cc2[nH]c(c(CC(=O)[O-])c2CCC(=O)[O-])/C=C2\[NH+]=C(/C=C3\N[C@]14OC(=O)C[C@@]4(C)[C@@H]3CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]2CCC(=O)[O-] |
| InChI Identifier | InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 |
| InChI Key | KJHZYYJBHKAUHS-NXWQJPGNSA-H |
| CHEBI ID | CHEBI:77870 |
| MiMeDB ID | MMDBc0056264 |
| State | Expected Solid |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | Not Available |
| Polarizability | Not Available |