precursor
Showing entry for 1-O-Caffeoylquinic acid
Identification
- PhytoHub ID
- PHUB000514
- Name
- 1-O-Caffeoylquinic acid
- Synonyms
- 1-Caffeoylquinic acid
- Pseudochlorogenic acid
- CAS Number
- Not Available
- Average Mass
- 354.3087
- Monoisotopic Mass
- 354.095082174
- Chemical Formula
- C16H18O9
- IUPAC Name
- 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid
- InChI Key
- GWTUHAXUUFROTF-DUXPYHPUSA-N
- InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+
- SMILES
OC1CC(CC(O)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.38e+00 g/l
- LogS (ALOGPS)
- -2.02
- LogP (ALOGPS)
- 0.18
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 164.74999999999997
- Refractivity
- 83.2347
- Polarizability
- 33.25671102261135
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.231845276968288
- pKa (strongest acidic)
- 3.2096099169934798
External Links
- PubChem
- 6451212
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
No metabolism information available