Dihydrocaffeic acid
precursor
Showing entry for Dihydrocaffeic acid
Identification
- PhytoHub ID
- PHUB000604
- Name
- Dihydrocaffeic acid
- Synonyms
- 2,3-Dihydrocaffeic acid
- 3-(3,4-Dihydroxyphenyl)propanoic acid
- 3-(3',4'-Dihydroxyphenyl)propionic acid
- 3,4-Dihydroxy-dihydrocinnamic acid
- 3,4-Dihydroxybenzenepropanoic acid
- CAS Number
- 1078-61-1
- Average Mass
- 182.1733
- Monoisotopic Mass
- 182.057908808
- Chemical Formula
- C9H10O4
- IUPAC Name
- dihydrocaffeic acid
- InChI Key
- DZAUWHJDUNRCTF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
- SMILES
OC(=O)CCC1=CC=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.62e+00 g/l
- LogS (ALOGPS)
- -1.84
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 77.76
- Refractivity
- 45.9284
- Polarizability
- 17.848789876051534
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.28908665826041
- pKa (strongest acidic)
- 3.8379150142223004
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| KO000584 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
| KO000585 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
| KO000586 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
| KO000587 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
| KO000588 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Blueberry | Fruit, Berries | Show | ||
| Broccoli | Vegetables, Cabbages | Show | ||
| Cider | Beverages, Alcoholic | Show | ||
| Coffee | Coffee and coffee products | Show | ||
| Common wheat | Cereals and cereal products | Show | ||
| Corn | Cereals and cereal products | Show | ||
| Grapes | Fruit, Berries | Show | ||
| Lemon | Fruit, Citrus | Show | ||
| Lettuce | Vegetables, Leaf vegetables | Show | ||
| Lime | Fruit, Citrus | Show | ||
| Olive, black | Fruit, Drupes | Publications | Show | |
| Olive, green | Fruit, Drupes | Publications | Show | |
| Spinach | Vegetables, Leaf vegetables | Show | ||
| Wheat bread | Cereals and cereal products | Show |
Metabolism
Dihydrocaffeic acid