Identification

PhytoHub ID
PHUB000273
Name
Cinnamtannin A2
Synonyms
  • EC-(4b,8)-EC-(4b,8)-EC-(4b,8)-EC
  • Tetramer D
CAS Number
Not Available
Average Mass
1155.036
Monoisotopic Mass
1154.26920249
Chemical Formula
C60H50O24
IUPAC Name
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
QFLMUASKTWGRQE-JNIIMKSASA-N
InChI Identifier
InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57-/m1/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=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.76e-01 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
4.05
Hydrogen Acceptors
24
Hydrogen Donors
20
Rotatable Bond Count
7
Polar Surface Area
441.5200000000001
Refractivity
291.52459999999996
Polarizability
115.37779358534476
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.2146223756239864
pKa (strongest acidic)
8.610721987894308
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

NameGroup
CocoaCocoa and cocoa products PublicationsShow

Metabolism

No metabolism information available

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