Structure Database (LMSD)

Common Name
Calomelanol I
Systematic Name
3,4,7,8-Tetrahydro-5-hydroxy-4-(4-hydroxyphenyl)-8-phenyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione
Synonyms
LM ID
LMPK12140204
Formula
C24H18O6
Exact Mass
Calculate m/z
402.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZDCISPDGWCQAIP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H18O6/c25-15-8-6-13(7-9-15)16-10-21(27)30-19-12-20-23(24(28)22(16)19)17(26)11-18(29-20)14-4-2-1-3-5-14/h1-9,12,16,18,25,28H,10-11H2
SMILES (Click to copy)
C12OC(=O)CC(C3C=CC(O)=CC=3)C1=C(O)C1C(=O)CC(C3C=CC=CC=3)OC=1C=2

Other Databases

CHEBI ID
186134
METABOLOMICS ID
FL2FA9NN0001
PubChem CID
42607883

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 352.96
Topological Polar Surface Area 97.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.25
Molar Refractivity 107.07

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Updated at
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