m-coumaric acid 3-O-sulfate
Showing entry for m-coumaric acid 3-O-sulfate
Identification
- PhytoHub ID
- PHUB001926
- Name
- m-coumaric acid 3-O-sulfate
- Synonyms
- 3-Hydroxycinnamic acid 3-O-sulfate
- 3-Hydroxycinnamic acid 3-O-sulphate
- CAS Number
- Not Available
- Average Mass
- 228.22
- Monoisotopic Mass
- 228.009244532
- Chemical Formula
- C9H8O5S
- IUPAC Name
- Not Available
- InChI Key
- PEEBPYSZRJLMPA-SNAWJCMRSA-N
- InChI Identifier
InChI=1S/C9H8O5S/c10-9(11)5-4-7-2-1-3-8(6-7)15(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+
- SMILES
OC(=O)\C=C\C1=CC(=CC=C1)S(O)(=O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 91.67
- Refractivity
- 53.68240000000001
- Polarizability
- 20.98780821961929
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- -2.2327245368852227
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Rosmarinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Rosmarinic acid | Common oregano | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Common sage | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Common thyme | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Mentha (Mint) | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Peppermint | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Rosemary | Herbs and Spices | Publications | Show | |
| Rosmarinic acid | Sweet basil | Herbs and Spices | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Rosmarinic acid | m-coumaric acid 3-O-sulfate | rat | plasma, urine | C9H8O5S | 228.009244532 | Publications |
m-coumaric acid 3-O-sulfate