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All-trans-Astaxanthin

CAT: 0024-sc-505987Size: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-505987Size:1 g
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CAS Number
472-61-7

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
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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

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CatalogName
FA18001-01Astaxanthin

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