precursor
Showing entry for 1,3-Dicaffeoylquinic acid
Identification
- PhytoHub ID
- PHUB000512
- Name
- 1,3-Dicaffeoylquinic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 516.455
- Monoisotopic Mass
- 516.126776213
- Chemical Formula
- C25H24O12
- IUPAC Name
- 1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid
- InChI Key
- YDDUMTOHNYZQPO-FCXRPNKRSA-N
- InChI Identifier
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+
- SMILES
OC1CC(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.37e-01 g/l
- LogS (ALOGPS)
- -3.58
- LogP (ALOGPS)
- 2.07
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 9
- Polar Surface Area
- 211.27999999999997
- Refractivity
- 126.76419999999997
- Polarizability
- 49.81876957816122
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2325629248174694
- pKa (strongest acidic)
- 3.184533116763618
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available