Structure Database (LMSD)

O O OH O O
Common Name
MAB5
Systematic Name
5-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin
Synonyms
LM ID
LMPK12100029
Formula
C25H24O5
Exact Mass
Calculate m/z
404.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

String Representations

InChiKey (Click to copy)
YJSXHUXXMDAOCE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)19-17(15-9-7-6-8-10-15)13-18(26)29-23(19)16-11-12-25(3,4)30-24(16)20/h6-14,28H,5H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)CC

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLNAA9NP0008
PubChem CID
15223665

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 376.47
Topological Polar Surface Area 78.81
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.76
Molar Refractivity 117.73

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Updated at
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