Showing entry for 3'-O-Methyl-(-)-epicatechin 5-O-sulfate
Identification
- PhytoHub ID
- PHUB001050
- Name
- 3'-O-Methyl-(-)-epicatechin 5-O-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 384.36
- Monoisotopic Mass
- 384.051503269
- Chemical Formula
- C16H16O9S
- IUPAC Name
- [(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxidanesulfonic acid
- InChI Key
- ZFUHNDPCTCXKQO-MLGOLLRUSA-N
- InChI Identifier
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)18)16-12(19)7-10-13(24-16)5-9(17)6-14(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
- SMILES
COC1=CC(=CC=C1O)[C@H]1OC2=C(C[C@H]1O)C(OS(O)(=O)=O)=CC(O)=C2
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.03e+00 g/l
- LogS (ALOGPS)
- -2.57
- LogP (ALOGPS)
- 0.06
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 142.75
- Refractivity
- 88.4738
- Polarizability
- 35.99280051941205
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.309757806892124
- pKa (strongest acidic)
- -2.299819315024025
External Links
- PubChem
- 71579207
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 | 3'-O-Methyl-(-)-epicatechin 5-O-sulfate | human rat | plasma (major), urine (major) | C16H16O9S | 384.051503269 | Publications |