Showing Metabocard for precorrin-3A (BASm0003555)
| Common Name | Precorrin-3a |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C43H43N4O16 |
| Average Mass | 871.83300 |
| Monoisotopic Mass | 871.27125 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | C/C1=C2/[NH2+]/C(=C\C3=N/C(=C\c4[nH]c(c(CCC(=O)[O-])c4CC(=O)[O-])Cc4[nH]c1c(CC(=O)[O-])c4CCC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]3(C)CC(=O)[O-])[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-] |
| InChI Identifier | InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,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)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 |
| InChI Key | AILJETHLKULYHE-IHDLTXBCSA-G |
| CHEBI ID | CHEBI:58561 |
| MiMeDB ID | MMDBc0056263 |
| 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 |