Structure Database (LMSD)

Common Name
Tunicatachalcone
Systematic Name
Synonyms
LM ID
LMPK12120413
Formula
C26H30O4
Exact Mass
Calculate m/z
406.21441
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)
FHECBCWIVGBBEG-SZFOBQCWSA-N
InChi (Click to copy)
InChI=1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21+
SMILES (Click to copy)
C1=C(OC)/C(=C(\O)/C=C/C2C=CC=CC=2)/C(=O)C(C/C=C(\C)/C)(C/C=C(\C)/C)C1=O

Other Databases

METABOLOMICS ID
FL1CQUNI0002
PubChem CID
42607661

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 431.50
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.89
Molar Refractivity 120.77

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Updated at
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