Structure Database (LMSD)

O OH HO O O
Common Name
Alopecurone G
Systematic Name
7,4'-Dihydroxy-8-lavandulyl-2'-methoxyflavanone
Synonyms
LM ID
LMPK12140080
Formula
C26H30O5
Exact Mass
Calculate m/z
422.209325
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
VRMRECOMNBQHJO-NSYGIPOTSA-N
InChi (Click to copy)
InChI=1S/C26H30O5/c1-15(2)6-7-17(16(3)4)12-21-22(28)11-10-19-23(29)14-25(31-26(19)21)20-9-8-18(27)13-24(20)30-5/h6,8-11,13,17,25,27-28H,3,7,12,14H2,1-2,4-5H3/t17-,25+/m1/s1
SMILES (Click to copy)
C1(O)C(C[C@H](C(C)=C)C/C=C(\C)/C)=C2O[C@H](C3C=CC(O)=CC=3OC)CC(=O)C2=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2F1LNI0004
PubChem CID
42607826

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 419.67
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.90
Molar Refractivity 121.14

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Updated at
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