Astaxanthin
PubChem CID: 5281224
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| Compound Synonyms | Astaxanthin, 472-61-7, Ovoester, all-trans-Astaxanthin, 3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione, Astaxanthine, BioAstin, (3S,3'S)-Astaxanthin, AstaREAL, Natupink, Lucantin Pink, trans-Astaxanthin, BioAstin oleoresin, Astaxanthin (6CI), Astaxanthin, (3S,3'S)-, UNII-8XPW32PR7I, CCRIS 7118, CHEBI:40968, HSDB 7468, 3,3'-Dihydroxy-beta-carotene-4,4'-dione, (3S,3'S)-all-trans-Astaxanthin, ASTAXANTHIN [MI], (3S,3'S)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione, EINECS 207-451-4, ASTAXANTHIN [HSDB], ASTAXANTHIN [VANDF], NSC 635689, NSC-635689, ASTAXANTHIN [MART.], Astaxanthin, all-trans-, (3S,3'S)-, 8XPW32PR7I, ASTAXANTHIN [USP-RS], ASTAXANTHIN [WHO-DD], E161j, Carophyll Pink, DTXSID00893777, .beta.,.beta.-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-, (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one, (6S,6'S)-3,3'-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl)bis(6-hydroxy-2,4,4-trimethylcyclohex-2-enone), 3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione, (3S,3'S)-, Astaxanthin, all-trans-, 3,3'-dihydroxy-4,4'-diketo-beta,beta-carotene, ASTAXANTHIN (MART.), Algae Haematococcus pluvialis, ASTAXANTHIN (USP-RS), rac-Astaxanthin, 3,3'-DIHYDROXY-4,4'-DIKETO-.BETA.-CAROTENE, all-trans-3,3'-dihydroxy-b-Carotene-4,4'-dione (8CI), all-trans-3,3'-dihydroxy-beta-Carotene-4,4'-dione (8CI), .beta.-Carotene-4,4'-dione, 3,3'-dihydroxy-, all-trans-, 3,3'-Dihydroxy-.beta.,.beta.-carotene-4,4'-dione, (3S,3'S)-, (3S,3'S)-3,3'-DIHYDROXY-.BETA.,.BETA.-CAROTENE-4,4'-DIONE, (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-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone, beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3S,3'S)-, (S,S)-Astaxanthin, astaxantin, MFCD00672621, 3S,3'S-Astaxanthin, Astaxanthin (Standard), Astaxanthin, 5% active, 3,3'-dihydroxy-4,4'-diketo-beta-carotene, ASTAXANTHIN [INCI], SCHEMBL20047, 3,3'-DIHYDROXY-B,B-CAROTENE-4,4'-DIONE, CHEMBL1255871, Astaxanthin, >=98% (HPLC), E 161j, HY-B2163R, MSK2471, all-trans-(3S,3'S)-astaxanthin, DTXCID101323822, HMS3885C08, BCP05821, HY-B2163, LMPR01070263, s3834, AKOS015841055, AKOS015895756, 1ST2471, AC-8760, BCP9000329, CCG-270185, DB06543, 3,3'-Dihydroxy-b-carotene-4,4'-dione, all-trans-Astaxanthin, analytical standard, AS-14095, 3,3'-Dihydroxy-I2-carotene-4,4'-dione, CS-0020413, NS00018032, 3,3'-Dihydroxy-I2,I2-carotene-4,4'-dione, C08580, M01303, all-trans-3,3'-Dihydroxy-b-carotene-4,4'-dione, Q413740, 3, 3'-dihydroxy-beta, beta-carotene-4, 4'-dione, all-trans-3,3'-Dihydroxy-beta-carotene-4,4'-dione, (3S,3's)-3,3'-Dihydroxy-b,b-carotene-4,4'-dione, ASTAXANTHIN (CONSTITUENT OF ASTAXANTHIN ESTERS), BRD-K51832961-001-01-4, (3S,3's)-3,3'-Dihydroxy-I2,I2-carotene-4,4'-dione, (3R,3'S)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione, beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, all-trans- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(C)C2)C1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CC=CC)C=O)[C@H]CC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)C=O)[C@H]CC6C)C)))O)))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC(CCCCCCCCCCCCCCCCCCC2CCCC(O)C2)C1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5, n.a., P0DTD1 |
| Iupac Name | (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H52O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC2=CC(=O)CCC2)CCC1 |
| Inchi Key | MQZIGYBFDRPAKN-UWFIBFSHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | (3S,3's)-Astaxanthin, 3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione, 3,3'-Dihydroxy-beta-carotene-4,4'-dione, all-trans-(3S,3's)-Astaxanthin, Astaxanthine, e 161J, Ovoester, (3S,3's)-3,3'-Dihydroxy-beta,beta-carotene-4,4'-dione, 3,3'-Dihydroxy-b,b-carotene-4,4'-dione, 3,3'-Dihydroxy-β,β-carotene-4,4'-dione, 3,3'-Dihydroxy-b-carotene-4,4'-dione, 3,3'-Dihydroxy-β-carotene-4,4'-dione, (3S,3's)-3,3'-Dihydroxy-b,b-carotene-4,4'-dione, (3S,3's)-3,3'-Dihydroxy-β,β-carotene-4,4'-dione, (3S,3's)-all-trans-Astaxanthin, all-trans-3,3'-Dihydroxy-b-carotene-4,4'-dione (8ci), all-trans-3,3'-Dihydroxy-beta-carotene-4,4'-dione (8ci), all-trans-Astaxanthin, AstaREAL, Astaxanthin (6ci), BioAstin, BioAstin oleoresin, Carophyll pink, Lucantin pink, Natupink, trans-Astaxanthin, e-Astaxanthin, (3S,3’S)-3,3’-dihydroxy-β,β-carotene-4,4’-dione, (3S,3’S)-astaxanthin, (3S,3’S)-all-trans-astaxanthin, (S,S)-Astaxanthin, all-trans-(3S,3’S)-astaxanthin, Astaxanthin, astaxanthin, astaxanthin (carotinoid) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(/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(C)C(C)=O)=C(C)C(C)=O, CO |
| Compound Name | Astaxanthin |
| Kingdom | Organic compounds |
| Exact Mass | 596.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 596.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | 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 |
| Smiles | 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/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Xanthophylls |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361792