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Cynarin

CAT: 1596-AR-C05605-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-C05605-05Size:150
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CAS Number
212891-05-9
Synonyms
(1R,3R,4S,5R) -1,3-bis (((E) -3- (3,4-dihydroxyphenyl) acryloyl) oxy) -4,5-dihydroxycyclohexane-1-carboxylic acid
Molecular Formula
C25H24O12
Molecular Weight
516.46
API Name
Cynarin

Chemical Information

Cynarine

1,3-dicaffeoylquinic acid is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of ()-quinic acid with two molecules of trans-caffeic acid. It has a role as a plant metabolite. It is a quinic acid and an alkyl caffeate ester. It is functionally related to a trans-caffeic acid and a (-)-quinic acid. It is a conjugate acid of a 1,3-dicaffeoylquinate.

CAS Number212891-05-9
PubChem CID5281769
IUPAC Name(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Molecular FormulaC25H24O12
Molecular Weight516.4
XLogP1.5
Topological Polar Surface Area211
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity887
SMILES
C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKey
YDDUMTOHNYZQPO-RVXRWRFUSA-N
Chemical Structure
2D Structure
2D structure of Cynarine
CAS: 212891-05-9
CID: 5281769
Formula: C25H24O12
MW: 516.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP31.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass516.12677620
Monoisotopic Mass516.12677620
Topological Polar Surface Area211 Ų
Heavy Atom Count37
Formal Charge0
Complexity887
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS384580-01Cynarin
HY-N0359RCynarin (Standard)
A12004-10Cynarin 10mg
A12004-25Cynarin 25mg
A12004-5Cynarin 5mg

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