CYB
Summary
| Name: | PHYCOUROBILIN |
| Formula: | C32 H40 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 576.683 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACD-LABS | 4.04 | 3-(2-[(Z)-(3-(2-carboxyethyl)-5-{[(2S)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene)methyl]-5-{[(2S)-3-ethyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(3-ethyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC1=CC(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C |
| SMILES | CACTVS | 3.341 | CCC1=CC(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC1=CC(=O)NC1Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1=CC(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H40N4O6/c1-6-19-12-29(37)35-26(19)14-24-18(5)22(9-11-31(40)41)28(34-24)15-27-21(8-10-30(38)39)17(4)23(33-27)13-25-16(3)20(7-2)32(42)36-25/h12,15,25-26,34H,6-11,13-14H2,1-5H3,(H,35,37)(H,36,42)(H,38,39)(H,40,41)/b27-15-/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | MDIUQMZLLDXBIH-PIKPBIHPSA-N |
