3-Caffeoylquinic acid
precursor
Showing entry for 3-Caffeoylquinic acid
Identification
- PhytoHub ID
- PHUB000530
- Name
- 3-Caffeoylquinic acid
- Synonyms
- Neochlorogenic acid
- CAS Number
- Not Available
- Average Mass
- 354.3087
- Monoisotopic Mass
- 354.095082174
- Chemical Formula
- C16H18O9
- IUPAC Name
- chlorogenic acid
- InChI Key
- CWVRJTMFETXNAD-DUXPYHPUSA-N
- InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
- SMILES
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.44e+00 g/l
- LogS (ALOGPS)
- -2.01
- LogP (ALOGPS)
- 0.17
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 164.75
- Refractivity
- 83.2347
- Polarizability
- 33.57264313743086
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.231823980915407
- pKa (strongest acidic)
- 3.3338531471838464
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| FIO00618 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00619 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00620 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00621 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00622 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| FIO00623 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| FIO00624 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
| FIO00625 | MassBank | LC-ESI-QTOF Spectrum - 30 eV, unspecified | View Spectra |
| FIO00626 | MassBank | LC-ESI-QTOF Spectrum - 40 eV, unspecified | View Spectra |
| FIO00627 | MassBank | LC-ESI-QTOF Spectrum - 50 eV, unspecified | View Spectra |
| KO000466 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO000467 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO000468 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO000469 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO000470 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KO002577 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO002578 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO002579 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO002580 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO002581 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
| KO008922 | MassBank | LC-ESI-IT Spectrum - 0.80, unspecified | View Spectra |
| KO008923 | MassBank | LC-ESI-IT Spectrum - 0.80/0.50, unspecified | View Spectra |
| OUF00135 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| OUF00136 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
| PB005541 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
| PB006181 | MassBank | LC-ESI-QTOF Spectrum - 15 eV, unspecified | View Spectra |
| PB006182 | MassBank | LC-ESI-QTOF Spectrum - 20 eV, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apricot | Fruit, Drupes | Publications | Show | |
| Broccoli | Vegetables, Cabbages | Publications | Show | |
| Coffee | Coffee and coffee products | Publications | Show | |
| Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
No metabolism information available
3-Caffeoylquinic acid