Identification

PhytoHub ID
PHUB000283
Name
Procyanidin trimer C2
Synonyms
  • Catechin-(4,8)-catechin-(4,8)-catechin
CAS Number
Not Available
Average Mass
866.781
Monoisotopic Mass
866.205814384
Chemical Formula
C45H38O18
IUPAC Name
(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
MOJZMWJRUKIQGL-WNCKYJNFSA-N
InChI Identifier
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1
SMILES
O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=C([C@H]5[C@H](O)[C@H](OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2O[C@@H]1C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.47e-01 g/l
LogS (ALOGPS)
-3.55
LogP (ALOGPS)
3.38
Hydrogen Acceptors
18
Hydrogen Donors
15
Rotatable Bond Count
5
Polar Surface Area
331.14
Refractivity
219.0163
Polarizability
86.02200987939172
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.195437355996721
pKa (strongest acidic)
8.64013483499428
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

Record IDSourceDescriptionView
PR101005MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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