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Procyanidin B1

CAT: 0024-sc-228996Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
20315-25-7

Chemical Information

Procyanidin B1

Procyanidin B1 is a proanthocyanidin consisting of ()-epicatechin and (+)-catechin units joined by a bond between positions 4 and 8' respectively in a beta-configuration.. Procyanidin B1 can be found in Cinnamomum verum (Ceylon cinnamon, in the rind, bark or cortex), in Uncaria guianensis (cat's claw, in the root), and in Vitis vinifera (common grape vine, in the leaf) or in peach. It has a role as a metabolite, an EC 3.4.21.5 (thrombin) inhibitor and an anti-inflammatory agent. It is a polyphenol, a proanthocyanidin, a biflavonoid and a hydroxyflavan. It is functionally related to a (+)-catechin and a (-)-epicatechin.

CAS Number20315-25-7
PubChem CID11250133
IUPAC Name(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular FormulaC30H26O12
Molecular Weight578.5
XLogP2.4
Topological Polar Surface Area221
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Heavy Atom Count42
Formal Charge0
Complexity925
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
InChIKey
XFZJEEAOWLFHDH-UKWJTHFESA-N
Chemical Structure
2D Structure
2D structure of Procyanidin B1
CAS: 20315-25-7
CID: 11250133
Formula: C30H26O12
MW: 578.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.5
XLogP32.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass578.14242626
Monoisotopic Mass578.14242626
Topological Polar Surface Area221 Ų
Heavy Atom Count42
Formal Charge0
Complexity925
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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