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
MOLSDF3D-SDFPDBSMILESInChI View 3D 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
FreewebChemaxon powered

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

Back