Structure Database (LMSD)

Common Name
Calomelanol D-1
Systematic Name
Synonyms
LM ID
LMPK12120495
Formula
C24H20O5
Exact Mass
Calculate m/z
388.131075
Status
Active
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)
AFAVBHVAMSRTSZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H20O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-10,14,17,26-27H,11-13H2
SMILES (Click to copy)
C1(O)C2C(CC(=O)OC=2C(C(=O)CCC2C=CC=CC=2)=C(O)C=1)C1C=CC=CC=1

Other Databases

CHEBI ID
179409
METABOLOMICS ID
FL1DA9NN0001
PubChem CID
14586249

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 356.53
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.35
Molar Refractivity 107.40

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Updated at
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