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Oleuropeinic acid

CAT: 0013-GTR19154708-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154708-01Size:100 mg
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Description
Oleuropeinic acid is present initially in olive tissues or formed by the thermal treatment, possibly by the oxidation of oleuropein. Oleuropeinic acid is an antioxidant-soluble fiber.
CAS Number
96382-90-0
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : ≥ 100 mg/mL (175.28 mM)
Smiles
OC1=C (C=CC (CCOC (CC2/C (C (OC=C2C (OC) =O) O[C@H]3[C@@H] ([C@H] ([C@@H] ([C@H] (O3) CO) O) O) O) =C\C (O) =O) =O) =C1) O
Molecular Formula
C25H30O15
Molecular Weight
570.5
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

(E)-2-((2S,4S)-4-(2-(3,4-Dihydroxyphenethoxy)-2-oxoethyl)-5-(methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-pyran-3(4H)-ylidene)acetic acid

Oleuropeinic acid has been reported in Ligustrum japonicum and Ligustrum lucidum with data available.

CAS Number96382-90-0
PubChem CID146014677
IUPAC Name(2E)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid
Molecular FormulaC25H30O15
Molecular Weight570.5
XLogP-1.5
Topological Polar Surface Area239
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity964
SMILES
COC(=O)C1=COC(/C(=C/C(=O)O)/C1CC(=O)OCCC2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C25H30O15/c1-36-23(35)14-10-38-24(40-25-22(34)21(33)20(32)17(9-26)39-25)13(7-18(29)30)12(14)8-19(31)37-5-4-11-2-3-15(27)16(28)6-11/h2-3,6-7,10,12,17,20-22,24-28,32-34H,4-5,8-9H2,1H3,(H,29,30)/b13-7+/t12?,17-,20-,21+,22-,24?,25+/m1/s1
InChIKey
XJDJODWHDUVAGF-HITGIGKYSA-N
Chemical Structure
2D Structure
2D structure of (E)-2-((2S,4S)-4-(2-(3,4-Dihydroxyphenethoxy)-2-oxoethyl)-5-(methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-pyran-3(4H)-ylidene)acetic acid
CAS: 96382-90-0
CID: 146014677
Formula: C25H30O15
MW: 570.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight570.5
XLogP3-1.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass570.15847025
Monoisotopic Mass570.15847025
Topological Polar Surface Area239 Ų
Heavy Atom Count40
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes