Structure Database (LMSD)

O O OH O O
Common Name
Calomelanol J
Systematic Name
3,4,7,8-Tetrahydro-5-hydroxy-4,8-diphenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione
Synonyms
LM ID
LMPK12140205
Formula
C24H18O5
Exact Mass
Calculate m/z
386.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
ZNAYOLWBEXMRIR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H18O5/c25-17-12-18(15-9-5-2-6-10-15)28-20-13-19-22(24(27)23(17)20)16(11-21(26)29-19)14-7-3-1-4-8-14/h1-10,13,16,18,27H,11-12H2
SMILES (Click to copy)
C12OC(=O)CC(C3C=CC=CC=3)C1=C(O)C1C(=O)CC(C3C=CC=CC=3)OC=1C=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL2FA9NN0002
PubChem CID
13842400

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 344.17
Topological Polar Surface Area 76.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.54
Molar Refractivity 105.40

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Updated at
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