Structure Database (LMSD)

Systematic Name
4'-Hydroxy-7-methoxy-8-methylflavan
Synonyms
LM ID
LMPK12020231
Formula
C17H18O3
Exact Mass
Calculate m/z
270.125595
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]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Dianella revoluta (#670083)
Magnoliopsida (#3398)
Colouring matters of Australian plants. XVI. Minor constituents of Dianella revoluta and Stypandra grandis,
Aus J Chem, 1971

String Representations

InChiKey (Click to copy)
JMZFKVHPHJWAFE-INIZCTEOSA-N
InChi (Click to copy)
InChI=1S/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3/t16-/m0/s1
SMILES (Click to copy)
C1(OC)=C(C)C2O[C@H](C3C=CC(O)=CC=3)CCC=2C=C1

Other Databases

CHEBI ID
185058
METABOLOMICS ID
FL6F1ANM0002
PubChem CID
44257174

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 254.31
Topological Polar Surface Area 40.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.78
Molar Refractivity 77.53

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Created at
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Updated at
29th Apr 2025