Structure Database (LMSD)

Systematic Name
4'-Hydroxy-7-methoxyflavan
Synonyms
LM ID
LMPK12020234
Formula
C16H16O3
Exact Mass
Calculate m/z
256.109945
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/
Thelionema grande (#232750)
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)
HQIYVJDLRVEGDX-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
SMILES (Click to copy)
C1(OC)=CC2O[C@H](C3C=CC(O)=CC=3)CCC=2C=C1

Other Databases

METABOLOMICS ID
FL6F1ANS0003
PubChem CID
185609

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 237.01
Topological Polar Surface Area 40.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.47
Molar Refractivity 72.79

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Created at
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Updated at
8th Apr 2025