Showing entry for caffeic acid-4-O-sulfate
Identification
- PhytoHub ID
- PHUB001918
- Name
- caffeic acid-4-O-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 260.221
- Monoisotopic Mass
- 259.9990733
- Chemical Formula
- C9H8O7S
- IUPAC Name
- (2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid
- InChI Key
- SNVAIAITQIIEMQ-DUXPYHPUSA-N
- InChI Identifier
InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+
- SMILES
OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.28e-01 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- -0.36
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 121.13000000000001
- Refractivity
- 57.01350000000001
- Polarizability
- 22.620002939997836
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.428269762923368
- pKa (strongest acidic)
- -2.352428832120177
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Caffeic 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 | caffeic acid-4-O-sulfate | human | plasma | C9H8O7S | 259.9990733 | Publications | ||
Rosmarinic acid | caffeic acid-4-O-sulfate | rat | urine | C9H8O7S | 259.9990733 | Publications |