Showing Metabocard for 12,18-didecarboxysiroheme (BASm0009573)
| Common Name | 12,18-didecarboxysiroheme |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C40H38FeN4O12 |
| Average Mass | 822.60800 |
| Monoisotopic Mass | 822.18685 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CC1=C(CCC(=O)[O-])C2=Cc3c(CCC(=O)[O-])c(C)c4n3[Fe-2]35N6C(=CC1=[N+]23)[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])C6=CC1=[N+]5C(=C4)[C@@](C)(CC(=O)[O-])[C@@H]1CCC(=O)[O-] |
| InChI Identifier | InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-8/t23-,24-,39+,40+;/m1./s1 |
| InChI Key | JJIIPBCQUZPJAW-MQNDWNIASA-F |
| CHEBI ID | CHEBI:140497 |
| MiMeDB ID | MMDBc0055161 |
| 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 |