precursor
Showing entry for Theaflavin
Identification
- PhytoHub ID
- PHUB000285
- Name
- Theaflavin
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 564.499
- Monoisotopic Mass
- 564.126776213
- Chemical Formula
- C29H24O12
- IUPAC Name
- 3,4,6-trihydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one
- InChI Key
- IPMYMEWFZKHGAX-HFJQIFDKSA-N
- InChI Identifier
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21?,22-,28?,29?/m0/s1
- SMILES
O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1O)C(O)=CC(O)=C3)C=C(O)C=C2O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.19e-01 g/l
- LogS (ALOGPS)
- -3.41
- LogP (ALOGPS)
- 1.84
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 2
- Polar Surface Area
- 217.59999999999997
- Refractivity
- 144.26740000000004
- Polarizability
- 54.73484017168381
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 2.8914443300046133
- pKa (strongest acidic)
- 7.732846708209456
External Links
No external links
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanols
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Black tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available