Structure Database (LMSD)

Common Name
Procyanidin B1
Systematic Name
Synonyms
  • Epicatechin-(4beta->8)-ent-epicatechin
LM ID
LMPK12030001
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Proanthocyanidins [PK1203]

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

Other Databases

Wikipedia
Procyanidin_B1
KEGG ID
C10221
HMDB ID
HMDB0029754
CHEBI ID
75633
PubChem CID
11250133
Cayman ID
22411

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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Updated at
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