TBV
Summary
| Name: | 3-[2-[[3-(2-CARBOXYETHYL)-5-[[3-ETHENYL-4-METHYL-5-[(2-METHYLPROPAN-2-YL)OXY]-1H-PYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL -2-YL]METHYL]-5-[(Z)-(4-ETHENYL-3-METHYL-5-OXO-PYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-3-YL]PROPANOIC ACID |
| Synonyms: | BILIVERDIN |
| Formula: | C37 H46 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 642.784 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 3-[2-[[3-(2-carboxyethyl)-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=O |
| SMILES | CACTVS | 3.352 | Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C)C)C=C)Cc3c(c(c([nH]3)\C=C/4\C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H46N4O6/c1-10-23-22(6)36(47-37(7,8)9)41-30(23)17-28-21(5)26(13-15-34(44)45)32(39-28)18-31-25(12-14-33(42)43)20(4)27(38-31)16-29-19(3)24(11-2)35(46)40-29/h10-11,16,38-39,41H,1-2,12-15,17-18H2,3-9H3,(H,40,46)(H,42,43)(H,44,45)/b29-16- |
| InChIKey | InChI | 1.03 | JDQNAGCTUKHXGS-MWLSYYOVSA-N |
