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Cryptochlorogenic Acid

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CAS Number
905-99-7
Synonyms
(1S,3R,4S,5R) -4- (3- (3,4-dihydroxyphenyl) acryloyl) oxy) -1,3,5-trihydroxycyclohexanecarboxylic acid; 4-O-Caffeoylquinic Acid; Cryptochlorogenic Acid; Quinic Acid 4-O-Caffeate; 3,4-Dihydroxycinnamic Acid 4-Carboxy-2,4,6-trihydroxycyclohexyl Ester; (1?,3R,4?,5R) -4-[[3- (3,4-Dihydroxyphenyl) -1-oxo-2-propenyl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic Acid; [1R- (1?,3?,4?,5?) ]-4-[[3- (3,4-Dhydroxyphenyl) -1-oxo-2-propenyl]oxy]-1,3,5-trihydroxy-Cyclohexanecarboxylic Acid; 4-Caffeoylquinic Acid
Molecular Formula
C16H18O9
Molecular Weight
354.32
API Name
Chlorogenic Acid

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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