Structure Database (LMSD)

Common Name
Rubone
Systematic Name
Synonyms
LM ID
LMPK12120286
Formula
C20H22O7
Exact Mass
Calculate m/z
374.136555
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
VHCQVGQULWFQTM-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+
SMILES (Click to copy)
C1(OC)=CC(OC)=C(C(=O)/C=C/C2C=C(OC)C(OC)=CC=2OC)C(O)=C1

Other Databases

CHEBI ID
166604
METABOLOMICS ID
FL1CALNS0003
PubChem CID
5951499

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 348.45
Topological Polar Surface Area 83.45
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.33
Molar Refractivity 100.67

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Updated at
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