Structure Database (LMSD)

O HO H O
Common Name
Broussin
Systematic Name
Synonyms
LM ID
LMPK12020232
Formula
C16H16O3
Exact Mass
Calculate m/z
256.109945
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

String Representations

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C09505
CHEBI ID
3185
METABOLOMICS ID
FL6F1ANS0001
PubChem CID
442277

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
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