Structure Database (LMSD)

Common Name
Spinoflavanone A
Systematic Name
5-Hydroxy-6-(3-methyl-1,3-butadienyl)-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone
Synonyms
LM ID
LMPK12140209
Formula
C25H24O4
Exact Mass
Calculate m/z
388.16746
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)
VNAMEPIGUQHBIR-CFGKVWFZSA-N
InChi (Click to copy)
InChI=1S/C25H24O4/c1-15(2)10-11-17-22(27)21-19(26)14-20(16-8-6-5-7-9-16)28-24(21)18-12-13-25(3,4)29-23(17)18/h5-13,20,27H,1,14H2,2-4H3/b11-10+/t20-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1O[C@H](C3C=CC=CC=3)CC(=O)C=1C(O)=C2/C=C/C(C)=C

Other Databases

METABOLOMICS ID
FL2FA9NP0004
PubChem CID
42607885

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 378.58
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.16
Molar Refractivity 114.97

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Updated at
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