KGD
Summary
| Name: | beta,psi-caroten-4-one |
| Synonyms: | Keto-gamma-carotene |
| Formula: | C40 H54 O |
| Formal charge: | 0 |
| Formula weight: | 550.856 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | beta,psi-caroten-4-one |
| OpenEye OEToolkits | 2.0.6 | 3-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C)(CCC(C(=C1C=[C@H]C(=[C@H]C=[C@H]C(=[C@H]C=[C@H]\C=C(/C)\C=[C@H]/C=C(/C=[C@H]/C=C(/CC\C=C(\C)C)C)C)C)C)C)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ |
| InChIKey | InChI | 1.03 | BRKQDNOGSHYATK-HNNISBQLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C |
| SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C |
