precursor

Showing entry for Procyanidin dimer B7

Identification

PhytoHub ID
PHUB000281
Name
Procyanidin dimer B7
Synonyms
  • Epicatechin-(4,6)-catechin
CAS Number
Not Available
Average Mass
578.526
Monoisotopic Mass
578.142426277
Chemical Formula
C30H26O12
IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
GMISZFQPFDAPGI-PWFSPABBSA-N
InChI Identifier
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29+,30+/m0/s1
SMILES
O[[email protected]]1CC2=C(O[[email protected]@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([[email protected]@H]1[[email protected]@H](O)[[email protected]](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.31e-01 g/l
LogS (ALOGPS)
-3.65
LogP (ALOGPS)
2.31
Hydrogen Acceptors
12
Hydrogen Donors
10
Rotatable Bond Count
3
Polar Surface Area
220.75999999999996
Refractivity
146.50800000000004
Polarizability
58.3166178235297
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.176745497915186
pKa (strongest acidic)
8.696085363131802
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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