Structure Database (LMSD)

Common Name
Calomelanol B
Systematic Name
Synonyms
LM ID
LMPK12120524
Formula
C24H20O6
Exact Mass
Calculate m/z
404.12599
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HGMBLMAQBAQIBW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H20O6/c25-16-9-6-14(7-10-16)8-11-18(26)23-20(28)13-19(27)22-17(12-21(29)30-24(22)23)15-4-2-1-3-5-15/h1-7,9-10,13,17,25,27-28H,8,11-12H2
SMILES (Click to copy)
C1(O)C2C(CC(=O)OC=2C(C(=O)CCC2C=CC(O)=CC=2)=C(O)C=1)C1C=CC=CC=1

Other Databases

CHEBI ID
192857
METABOLOMICS ID
FL1DAANN0001
PubChem CID
15837975

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 365.32
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.06
Molar Refractivity 109.07

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Updated at
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