Structure Database (LMSD)

Common Name
Calomelanol A
Systematic Name
Synonyms
LM ID
LMPK12120527
Formula
C25H22O6
Exact Mass
Calculate m/z
418.14164
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)
NJBYGZXCUVMTGT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H22O6/c1-30-17-10-7-15(8-11-17)9-12-19(26)24-21(28)14-20(27)23-18(13-22(29)31-25(23)24)16-5-3-2-4-6-16/h2-8,10-11,14,18,27-28H,9,12-13H2,1H3
SMILES (Click to copy)
C1(O)C2C(CC(=O)OC=2C(C(=O)CCC2C=CC(OC)=CC=2)=C(O)C=1)C1C=CC=CC=1

Other Databases

CHEBI ID
185697
METABOLOMICS ID
FL1DABNN0001
PubChem CID
42607700

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 382.62
Topological Polar Surface Area 95.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.36
Molar Refractivity 113.95

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Updated at
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