Structure Database (LMSD)

O OH HO OH O
Systematic Name
4,2',4'-Trihydroxy-6''-methyl-6''-(4-methyl-3-pentenyl)pyrano[2'',3'':3,2]dihydrochalcone
Synonyms
LM ID
LMPK12120456
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
NZEMOONSVTXJCP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11-12,14-15,26,28-29H,4,6,10,13H2,1-3H3
SMILES (Click to copy)
C1C=C(O)C2OC(CC/C=C(\C)/C)(C)C=CC=2C=1CCC(=O)C1C(O)=CC(O)=CC=1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0031922
METABOLOMICS ID
FL1D1CNP0001
PubChem CID
21637213

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 402.37
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.82
Molar Refractivity 117.77

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Created at
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Updated at
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