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(±) -α-CMBHC

CAT: 0804-HY-116757-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-116757-01Size:1 mg
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Description
(±) -α-CMBHC is a metabolite of α-Tocopherol[1].
CAS Number
7083-09-2
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/racemic-α-cmbhc.html
Solubility
10 mM in DMSO
Smiles
O=C(C(CCCC1(C)OC2=C(CC1)C(C)=C(O)C(C)=C2C)C)O
Molecular Formula
C19H28O4
Molecular Weight
320.42
References & Citations
[1]S A Pope, et al. New synthesis of (+/-) -alpha-CMBHC and its confirmation as a metabolite of alpha-tocopherol (vitamin E) . Bioorg Med Chem. 2001 May;9 (5) :1337-43.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid

Alpha-CMBHC is a 1-benzopyran.

CAS Number7083-09-2
PubChem CID45356845
IUPAC Name5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpentanoic acid
Molecular FormulaC19H28O4
Molecular Weight320.4
XLogP4.4
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity424
SMILES
CC1=C(C2=C(CCC(O2)(C)CCCC(C)C(=O)O)C(=C1O)C)C
InChI
InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)
InChIKey
QWPNLVBAEZJBMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(6-Hydroxy-2,5,7,8-tetramethyl-chroman-2-yl)-2-methyl-pentanoic acid
CAS: 7083-09-2
CID: 45356845
Formula: C19H28O4
MW: 320.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight320.4
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass320.19875937
Monoisotopic Mass320.19875937
Topological Polar Surface Area66.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity424
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19233782-01(±) -α-CMBHC
AR-V06116-01Alpha-CMBHC

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