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Oleuropein Aglycone

CAT: 0572-TRC-O532945-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O532945-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31773-95-2
Synonyms
(2R,3E,4S)-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(3,4-Dihydroxyphenyl)ethyl Ester; [2R-(2α,3E,4β)]-3-Ethylidene-3,4-dihydro-2-hydroxy-5-(methoxycarbonyl)-2H-pyran-4-acetic Acid 2-(3,4-Dihydroxyphenyl)ethyl Ester; 5-Carboxy-3-ethylidene-3,4-dihydro-2-hydroxy-2H-pyran-4-acetic Acid 4-(3,4-Dihydroxyphenethyl) 5-Methyl Ester; 3,4-DHPEA-EA; Oleoeuropein Aglycone; Oleoeuropeine Aglycone; Oleuropein Aglycon; Oleuropeine Aglycone
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
O=C(OCCC1=CC=C(O)C(O)=C1)C[C@H]2/C([C@H](O)OC=C2C(OC)=O)=C\C
Molecular Formula
C19H22O8
Molecular Weight
378.37
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Oleuropein aglycon

Oleuropein aglycone is a secoiridoid that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2R,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a TRPA1 channel agonist, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, a mTOR inhibitor and a plant metabolite. It is a secoiridoid, a methyl ester, a member of pyrans, a member of catechols, a lactol and a diester. It is functionally related to an oleuropein.

CAS Number31773-95-2
PubChem CID56842347
IUPAC Namemethyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
Molecular FormulaC19H22O8
Molecular Weight378.4
XLogP1.1
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity597
SMILES
C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1
InChIKey
BIWKXNFEOZXNLX-BBHIFXBUSA-N
Chemical Structure
2D Structure
2D structure of Oleuropein aglycon
CAS: 31773-95-2
CID: 56842347
Formula: C19H22O8
MW: 378.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.4
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass378.13146766
Monoisotopic Mass378.13146766
Topological Polar Surface Area123 Ų
Heavy Atom Count27
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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