Structure Database (LMSD)

Common Name
Rubraflavone A
Systematic Name
Synonyms
LM ID
LMPK12110052
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
VEQHJLTWOODSMA-FRKPEAEDSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-10-21-24(29)20-12-9-18(27)14-23(20)30-25(21)19-11-8-17(26)13-22(19)28/h5,7-9,11-14,26-28H,4,6,10H2,1-3H3/b16-7+
SMILES (Click to copy)
C1(O)=CC2OC(C3C(O)=CC(O)=CC=3)=C(C/C=C(\C)/CC/C=C(\C)/C)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0030628
CHEBI ID
175249
METABOLOMICS ID
FL3F1LNI0001
PubChem CID
21721909

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 388.83
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.71
Molar Refractivity 119.15

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Updated at
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