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
- Systematic Name
- Not Available
- Synonyms
- 3-Hydroxycinnamic acid 3-O-sulfate
- 3-Hydroxycinnamic acid 3-O-sulphate
- CAS Number
- Not Available
- Average Mass
- 244.22
- Monoisotopic Mass
- 244.004159152
- Chemical Formula
- C9H8O6S
- IUPAC Name
- (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid
- InChI Key
- YPXHXDXMTWPQTO-SNAWJCMRSA-N
- InChI Identifier
InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+
- SMILES
OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 100.9
- Refractivity
- 55.03260000000001
- Polarizability
- 21.666809194572288
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- -2.1474736995432595
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Rosmarinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | 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 | 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 |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Rosmarinic acid | m-coumaric acid 3-O-sulfate | rat | plasma, urine | Not Available | Not Available | Not Available | Not Available | C9H8O6S | 244.004159152 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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