AXT
Summary
| Name: | ASTAXANTHIN |
| Synonyms: | 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE |
| Formula: | C40 H52 O4 |
| Formal charge: | 0 |
| Formula weight: | 596.838 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione |
| OpenEye OEToolkits | 1.5.0 | (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C(=O)C(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC2(C)C |
| SMILES | CACTVS | 3.341 | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)[CH](O)CC2(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(C(C[C@@H](C1=O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 |
| InChIKey | InChI | 1.03 | MQZIGYBFDRPAKN-UWFIBFSHSA-N |
