Structure Database (LMSD)

Common Name
Procyanidin B4
Systematic Name
Synonyms
LM ID
LMPK12030004
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
XFZJEEAOWLFHDH-VUGKQVTMSA-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-/m1/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_B4
KEGG ID
C10238
HMDB ID
HMDB0013690
CHEBI ID
27589
PubChem CID
147299
Cayman ID
36398

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

Admin

Created at
-
Updated at
9th Jun 2022