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3,4-Dicaffeoylquinic acid

CAT: 0931-T6S1525-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T6S1525-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14534-61-3
Target
Endogenous Metabolite, Influenza Virus, Antioxidant, Apoptosis, Glucosidase, glycosidase
Related Pathways
Apoptosis, Metabolism, Microbiology/Virology, Oxidation-Reduction
Purity
0.9952
Bioactivity
3,4-Dicaffeoylquinic acid (Isochlorogenic acid B) has antioxidant activity.
Smiles
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1)C(O)=O
Molecular Formula
C25H24O12
Molecular Weight
516.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,4-Dicaffeoylquinic acid

4,5-di-O-caffeoylquinic acid is a quinic acid. It is a conjugate acid of a 4,5-di-O-caffeoyl quinate.

CAS Number14534-61-3
PubChem CID6474309
IUPAC Name(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-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)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKey
UFCLZKMFXSILNL-RVXRWRFUSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dicaffeoylquinic acid
CAS: 14534-61-3
CID: 6474309
Formula: C25H24O12
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
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

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