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4-O-Caffeoylquinic Acid

CAT: 0572-TRC-C082500-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C082500-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
905-99-7
Synonyms
Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-; Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester (8CI); Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)- (9CI); Cyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-, [1R-(1alpha,3alpha,4alpha,5beta)]-; (1alpha,3R,4alpha,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid; 4-Caffeoylquinic acid; 4-O-Caffeoylquinic acid; Cryptochlorogenic acid; Quinic acid 4-O-caffeate
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)C=Cc2ccc(O)c(O)c2)C(=O)O
Molecular Formula
C16 H18 O9
Molecular Weight
354.31
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)/t11-,12-,14-,16+/m1/s1
Additionnal Information
IUPAC name: (3R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

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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