Structure Database (LMSD)

Common Name
Calomelanol G
Systematic Name
3,4,7,8-Tetrahydro-5-hydroxy-4-(4-hydroxyphenyl)-8-(4-methoxyphenyl)-2H,6H-benzo[1,2-b:5,4-b']dipyran-2,6-dione
Synonyms
LM ID
LMPK12140353
Formula
C25H20O7
Exact Mass
Calculate m/z
432.120905
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)
DNOIKCRYNMLUFP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H20O7/c1-30-16-8-4-14(5-9-16)19-11-18(27)24-21(31-19)12-20-23(25(24)29)17(10-22(28)32-20)13-2-6-15(26)7-3-13/h2-9,12,17,19,26,29H,10-11H2,1H3
SMILES (Click to copy)
C12OC(=O)CC(C3C=CC(O)=CC=3)C1=C(O)C1C(=O)CC(C3C=CC(OC)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL2FABNN0001
PubChem CID
42607961

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 379.05
Topological Polar Surface Area 106.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.25
Molar Refractivity 113.62

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Updated at
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