Structure Database (LMSD)
Common Name
Procyanidin B1
Systematic Name
Synonyms
- Epicatechin-(4beta->8)-ent-epicatechin
3D model of Procyanidin B1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
XFZJEEAOWLFHDH-UKWJTHFESA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O)[C@@H](C3=C(O)C=C(O)C4C[C@H](O)[C@@H](C5C=CC(O)=C(O)C=5)OC=43)C=2C(O)=C1
References
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
6
Aromatic Rings
4
Rotatable Bonds
3
Van der Waals Molecular Volume
483.60
Topological Polar Surface Area
224.90
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
12
logP
3.57
Molar Refractivity
144.41
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Created at
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Updated at
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