Ferulic acid-4'-sulfate
Showing entry for Ferulic acid-4'-sulfate
Identification
- PhytoHub ID
- PHUB001171
- Name
- Ferulic acid-4'-sulfate
- Synonyms
- trans-Ferulic acid sulfate
- CAS Number
- Not Available
- Average Mass
- 274.247
- Monoisotopic Mass
- 274.014723364
- Chemical Formula
- C10H10O7S
- IUPAC Name
- (2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
- InChI Key
- PZPATWACAAOHTJ-HWKANZROSA-N
- InChI Identifier
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
- SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.25e-01 g/l
- LogS (ALOGPS)
- -2.81
- LogP (ALOGPS)
- -0.32
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 110.13000000000001
- Refractivity
- 61.49580000000002
- Polarizability
- 24.70287240233766
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.9204853045642185
- pKa (strongest acidic)
- -2.2470360660650037
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Dihydrocaffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Rosmarinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Caffeic acid | Ferulic acid-4'-sulfate | rat | plasma | C10H10O7S | 274.014723364 | Publications | ||
| Dihydrocaffeic acid | Ferulic acid-4'-sulfate | rat | urine | C10H10O7S | 274.014723364 | Publications | ||
| Ferulic acid | Ferulic acid-4'-sulfate | rat | plasma | C10H10O7S | 274.014723364 | Publications | ||
| Rosmarinic acid | Ferulic acid-4'-sulfate | rat | plasma, urine | C10H10O7S | 274.014723364 | Publications |
Ferulic acid-4'-sulfate