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Cryptochlorogenic acid

CAT: 0013-GTR19159270-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159270-01Size:100 mg
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Description
Cryptochlorogenic acid has antioxidant activity.
CAS Number
905-99-7
Product Name Alternative
4-Caffeoylquinic acid | 4-O-Caffeoylquinic acid
Purity
>98% (HPLC)
Solubility
DMSO : 50 mg/mL 141.12 mM
Smiles
C1C (C (C (CC1 (C (=O) O) O) O) OC (=O) C=CC2=CC (=C (C=C2) O) O) O
Molecular Formula
C16H18O9
Molecular Weight
354.31
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
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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