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Astaxanthin

CAT: 0127-BUP02164-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02164-03Size:25 mg
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CAS Number
472-61-7
Synonyms
SS-Carotene-4,4'-dione, Ovoester, AstaXin, AstaREAL, trans-Astaxanthin
Purity
=95%
Smiles
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=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C

Chemical Information

Astaxanthin

Astaxanthin is a carotenone that consists of beta,beta-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3S,3'S diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein. It has a role as an antioxidant, an anticoagulant, an animal metabolite, a plant metabolite and a food colouring. It is a carotenol and a carotenone. It derives from a hydride of a beta-carotene.

CAS Number472-61-7
PubChem CID5281224
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
Molecular FormulaC40H52O4
Molecular Weight596.8
XLogP10.3
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1340
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
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
InChIKey
MQZIGYBFDRPAKN-UWFIBFSHSA-N
Chemical Structure
2D Structure
2D structure of Astaxanthin
CAS: 472-61-7
CID: 5281224
Formula: C40H52O4
MW: 596.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight596.8
XLogP310.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass596.38656014
Monoisotopic Mass596.38656014
Topological Polar Surface Area74.6 Ų
Heavy Atom Count44
Formal Charge0
Complexity1340
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count9
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TBZ2327Astaxanthin

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