Structure Database (LMSD)

Common Name
Diffutidin
Systematic Name
Synonyms
LM ID
LMPK12020268
Formula
C17H18O5
Exact Mass
Calculate m/z
302.115425
Status
Active
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)
NMMYBAVYBMEWOL-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(OC)C(OC)=CC=3)CCC=2C(O)=C1

Other Databases

CHEBI ID
185728
METABOLOMICS ID
FL6FAFNS0001
PubChem CID
44257194

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 271.89
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.18
Molar Refractivity 81.01

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Updated at
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