Structure Database (LMSD)

Systematic Name
7-Hydroxy-5-methoxy-6-methylflavan
Synonyms
LM ID
LMPK12020257
Formula
C17H18O3
Exact Mass
Calculate m/z
270.125595
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)
PZRKAAPKQGONFG-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C17H18O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-7,10,15,18H,8-9H2,1-2H3/t15-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC=CC=3)CCC=2C(OC)=C1C

Other Databases

CHEBI ID
168558
METABOLOMICS ID
FL6FA9NM0001
PubChem CID
10333337

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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Updated at
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