Isovanillic acid-3-O-sulfate
Showing entry for Isovanillic acid-3-O-sulfate
Identification
- PhytoHub ID
- PHUB001278
- Name
- Isovanillic acid-3-O-sulfate
- Synonyms
- 4-Methoxybenzoic acid-3-sulfate
- CAS Number
- Not Available
- Average Mass
- 248.21
- Monoisotopic Mass
- 247.999073772
- Chemical Formula
- C8H8O7S
- IUPAC Name
- 4-methoxy-3-(sulfooxy)benzoic acid
- InChI Key
- VSFFJSSUGMYRMP-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H8O7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
- SMILES
COC1=C(OS(O)(=O)=O)C=C(C=C1)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.13e+00 g/l
- LogS (ALOGPS)
- -2.07
- LogP (ALOGPS)
- -0.73
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 110.13
- Refractivity
- 51.7501
- Polarizability
- 21.03922975456609
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.9398952684319335
- pKa (strongest acidic)
- -2.561262360567407
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Blackberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Cyanidin 3-O-glucoside | Olive, black | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-glucoside | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Cyanidin 3-O-glucoside | Strawberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Isovanillic acid-3-O-sulfate | human | faeces, serum, urine | C8H8O7S | 247.999073772 | Publications |
Isovanillic acid-3-O-sulfate