Structure Database (LMSD)

Common Name
Procyanidin B4
Systematic Name
Synonyms
LM ID
LMPK12030004
Status
Active
Exact Mass
Calculate m/z
578.14243
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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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