Showing entry for (-)-Epicatechin 3'-O-sulfate
Identification
- PhytoHub ID
- PHUB001030
- Name
- (-)-Epicatechin 3'-O-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 370.33
- Monoisotopic Mass
- 370.035853205
- Chemical Formula
- C15H14O9S
- IUPAC Name
- {2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
- InChI Key
- VBSMBNMUYITMLB-IUODEOHRSA-N
- InChI Identifier
InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-12(19)15(23-13(9)5-8)7-1-2-10(17)14(3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1
- SMILES
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(OS(O)(=O)=O)=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.38e+00 g/l
- LogS (ALOGPS)
- -2.43
- LogP (ALOGPS)
- 0.01
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 153.74999999999997
- Refractivity
- 83.9915
- Polarizability
- 33.61935898118152
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2940776371722995
- pKa (strongest acidic)
- -2.331127408687398
External Links
- PubChem
- 71260094
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
(-)-Epicatechin | Polyphenols | Flavonoids | Flavanols | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
(-)-Epicatechin | (-)-Epicatechin 3'-O-sulfate | human | plasma (major), urine (major) | C15H14O9S | 370.035853205 | Publications |