Showing entry for 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
Identification
- PhytoHub ID
- PHUB001753
- Name
- 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 261.22
- Monoisotopic Mass
- 261.007447384
- Chemical Formula
- C9H9O7S
- IUPAC Name
- 5-(2-carboxyethyl)-2-hydroxyphenyl sulfate
- InChI Key
- MIMULQQHBAZGER-UHFFFAOYSA-M
- InChI Identifier
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)/p-1
- SMILES
OC(=O)CCC1=CC=C(O)C(OS([O-])(=O)=O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.21e+00 g/l
- LogS (ALOGPS)
- -1.94
- LogP (ALOGPS)
- 0.70
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 123.96
- Refractivity
- 54.798500000000004
- Polarizability
- 22.659426220132644
- Formal Charge
- -1
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.413439904857456
- pKa (strongest acidic)
- -2.2315730809219554
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate | rat | urine | C9H9O7S | 261.007447384 | Publications | ||
Caffeic acid | 3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate | human | Not Available | C9H9O7S | 261.007447384 | Publications |