Structure Database (LMSD)

Common Name
7,4'-Dihydroxy-3'-methoxy-8-methylflavan
Systematic Name
Synonyms
LM ID
LMPK12020240
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
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)
ATVCDSNHSGVQSG-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-10-13(18)6-3-11-5-8-15(21-17(10)11)12-4-7-14(19)16(9-12)20-2/h3-4,6-7,9,15,18-19H,5,8H2,1-2H3/t15-/m0/s1
SMILES (Click to copy)
C1(O)=C(C)C2O[C@H](C3C=C(OC)C(O)=CC=3)CCC=2C=C1

Other Databases

METABOLOMICS ID
FL6F1CNM0002
PubChem CID
44257176

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 263.10
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.48
Molar Refractivity 79.19

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Updated at
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