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Cryptochlorogenic acid

CAT: 0013-GTR19167805-08Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19167805-08Size:200 mg
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Description
Cryptochlorogenic acid (4-O-Caffeoylquinic acid) is a natural phenolic compound studied for its antioxidant properties. It is utilized in research areas such as oxidative stress, inflammation, and metabolic disorders, with applications in both in vitro assays and in vivo model systems.
CAS Number
905-99-7
Product Name Alternative
Inhibitor, Endogenous Metabolite, EndogenousMetabolite, inhibit, Cryptochlorogenic acid, Antioxidant, 4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid
Field of Research
Epigenetics & Chromatin, Immunology & Inflammation, Metabolism Research, Signal Transduction
Purity
99.56% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:1 mg/mL (2.82 mM) ; DMSO:260 mg/mL (733.82 mM)
Smiles
O[C@@H]1C[C@] (O) (C[C@@H] (O) [C@H]1OC (=O) \C=C\c1ccc (O) c (O) c1) C (O) =O
Molecular Formula
C16H18O9
Molecular Weight
354.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cryptochlorogenic acid

4-O-trans-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has a role as a metabolite and a hepatoprotective agent. It is a cinnamate ester and a cyclitol carboxylic acid. It is functionally related to a trans-caffeic acid and a (+)-quinic acid.

CAS Number905-99-7
PubChem CID9798666
IUPAC Nametrans-(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
Molecular FormulaC16H18O9
Molecular Weight354.31
XLogP-0.4
Topological Polar Surface Area165
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity520
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1
InChIKey
GYFFKZTYYAFCTR-AVXJPILUSA-N
Chemical Structure
2D Structure
2D structure of Cryptochlorogenic acid
CAS: 905-99-7
CID: 9798666
Formula: C16H18O9
MW: 354.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.31
XLogP3-0.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass354.09508215
Monoisotopic Mass354.09508215
Topological Polar Surface Area165 Ų
Heavy Atom Count25
Formal Charge0
Complexity520
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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