precursor
Showing entry for Coumaric acid (p-)
Identification
- PhytoHub ID
- PHUB000590
- Name
- Coumaric acid (p-)
- Synonyms
- (4-hydroxyphenyl)acrylic acid
- 4-coumaric acid
- 4-Hydroxycinnamic acid
- 4'-Hydroxycinnamic acid
- CAS Number
- 501-98-4
- Average Mass
- 164.158
- Monoisotopic Mass
- 164.047344122
- Chemical Formula
- C9H8O3
- IUPAC Name
- coumaric acid
- InChI Key
- NGSWKAQJJWESNS-ZZXKWVIFSA-N
- InChI Identifier
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
- SMILES
OC(=O)\C=C\C1=CC=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.02e+00 g/l
- LogS (ALOGPS)
- -2.21
- LogP (ALOGPS)
- 1.74
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 57.53
- Refractivity
- 45.040800000000004
- Polarizability
- 16.431899091719323
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.954717586543567
- pKa (strongest acidic)
- 4.002242567462163
External Links
- ChEBI
- 32374
- PubChem
- 637542
- MetaboLights
- MTBLC32374
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
Record ID | Source | Description | View |
---|---|---|---|
JP007236 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP011903 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
KO000406 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO000407 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO000408 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO000409 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO000410 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
OUF00416 | MassBank | GC-EI-TOF Spectrum - -, unspecified | View Spectra |
PR100261 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100685 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100894 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100895 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
American cranberry | Fruit, Berries | Publications | Show | |
Apple | Fruit, Pomes | Publications | Show | |
Apple cider | Beverages, Alcoholic | Publications | Show | |
Apple juice | Beverages, Non-alcoholic | Publications | Show | |
Beer | Beverages, Alcoholic | Publications | Show | |
Blackberry | Fruit, Berries | Publications | Show | |
Coffee | Coffee and coffee products | Publications | Show | |
European cranberry | Fruit, Berries | Publications | Show | |
Olive, black | Fruit, Drupes | Publications | Show | |
Olive, green | Fruit, Drupes | Publications | Show | |
Orange juice | Beverages, Non-alcoholic | Publications | Show | |
Peanut | Nuts | Publications | Show | |
Strawberry | Fruit, Berries | Publications | Show | |
Tomato | Vegetables, Fruit vegetables | Publications | Show | |
Wheat bread | Cereals and cereal products | Publications | Show |
Precursor | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Naringenin | Cherry tomato | Vegetables, Fruit vegetables | Publications | Show | |
Naringenin | Grapefruit | Fruit, Citrus | Publications | Show | |
Naringenin | Grapefruit juice | Beverages, Non-alcoholic | Publications | Show | |
Naringenin | Sweet orange | Fruit, Citrus | Publications | Show | |
Naringenin | Tomato | Vegetables, Fruit vegetables | Publications | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Coumaric acid (p-) | 4-Hydroxybenzoic acid | human | urine | C7H6O3 | 138.031694053 | Publications | ||
Coumaric acid (p-) | Benzoic acid | human | urine | C7H6O2 | 122.036779433 | |||
Coumaric acid (p-) | Dihydro-p-coumaric acid | human | urine | C9H10O3 | 166.062994186 | Publications | ||
Coumaric acid (p-) | 3-Phenylpropionic acid | human | Not Available | C9H10O2 | 150.068079564 | Publications | ||
Coumaric acid (p-) | Hippuric acid | human | plasma, urine | C9H9NO3 | 179.058243159 | Publications | ||
Coumaric acid (p-) | Coumaric acid-4'-O-glucuronide | rat | plasma | C15H16O9 | 340.079432095 | Publications | ||
Coumaric acid (p-) | Coumaric acid sulfate (p-) | rat | plasma | C9H8O6S | 244.2233596 | Publications | ||
Coumaric acid (p-) | Coumaric acid sulfoglucuronide (p-) | rat | plasma | C15H16O12S | 420.3492191 | Publications | ||
Naringenin | Coumaric acid (p-) | rat | urine | C9H8O3 | 164.047344122 | Publications |