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
MOLSDFPDBSMILESInChI

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
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
Black teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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