Structure Database (LMSD)

Systematic Name
7,4'-Dihydroxy-8-methylflavan
Synonyms
LM ID
LMPK12020230
Formula
C16H16O3
Exact Mass
Calculate m/z
256.109945
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
GDHZZZRERDPSTA-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1
SMILES (Click to copy)
C1(O)C(C)=C2O[C@]([H])(C3C=CC(O)=CC=3)CCC2=CC=1

Other Databases

KEGG ID
C09650
CHEBI ID
2245
METABOLOMICS ID
FL6F1ANM0001
PubChem CID
442361

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 237.01
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.47
Molar Refractivity 72.64

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Updated at
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