precursor
Showing entry for 3,4-Dicaffeoylquinic acid
Identification
- PhytoHub ID
- PHUB000525
- Name
- 3,4-Dicaffeoylquinic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 516.455
- Monoisotopic Mass
- 516.126776213
- Chemical Formula
- C25H24O12
- IUPAC Name
- 3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid
- InChI Key
- UFCLZKMFXSILNL-FCXRPNKRSA-N
- InChI Identifier
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+
- SMILES
OC1CC(O)(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.25e-01 g/l
- LogS (ALOGPS)
- -3.62
- LogP (ALOGPS)
- 2.05
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 9
- Polar Surface Area
- 211.27999999999997
- Refractivity
- 126.76419999999999
- Polarizability
- 49.014013182063316
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.246879196378373
- pKa (strongest acidic)
- 3.3113236711174387
External Links
- ChEBI
- 5995
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Coffee | Coffee and coffee products | Publications | Show | |
Globe artichoke | Vegetables, Other vegetables | Publications | Show |
Metabolism
No metabolism information available