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9-cis-Astaxanthin

CAT: 0804-HY-165542Size: InquireDry Ice: YesHazardous: No
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CAT#:0804-HY-165542Size:Inquire
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CAS Number
113085-04-4
UNSPSC Description
9-cis-Astaxanthin, an isomer of astaxanthin (3,3-dihydroxy-β,β-carotene-4,4-dione), is part of the xanthophyll family, which consists of oxygenated derivatives of carotenoids.
Target Antigen
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/9-cis-astaxanthin.html
Smiles
CC(C)(C[C@@H]1O)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@@H]2O)C)=C(C)C2=O)=C(C)C1=O
Molecular Weight
596.84
References & Citations
[1]Analysis and detection of the new corn herbicide acetochlor in river water and rain|[2]Effects of the herbicides acetochlor and metolachlor on antioxidant enzymes in soil bacteria |[3]Determination of oxanilic and sulfonic acid metabolites of acetochlor in soils by liquid chromatography-electrospray ionisation mass spectrometry
Shipping Conditions
Dry Ice
Storage Conditions
-80°C
Clinical Information
No Development Reported

Chemical Information

Astaxanthin, (9Z)-

(9Z)-astaxanthin has been reported in Salmo salar with data available.

CAS Number113085-04-4
PubChem CID91827091
IUPAC Name(6S)-6-hydroxy-3-[(1E,3Z,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)\C=C\C2=C(C(=O)[C@H](CC2(C)C)O)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-QHKQXWLXSA-N
Chemical Structure
2D Structure
2D structure of Astaxanthin, (9Z)-
CAS: 113085-04-4
CID: 91827091
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

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