Structure Database (LMSD)

Common Name
Fujikinetin
Systematic Name
Synonyms
LM ID
LMPK12050112
Formula
C17H12O6
Exact Mass
Calculate m/z
312.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QMDVDQRHFDCVKB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O6/c1-20-15-5-10-14(6-12(15)18)21-7-11(17(10)19)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FLIA2CNS0001
PubChem CID
9883229

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 252.14
Topological Polar Surface Area 82.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.80
Molar Refractivity 82.37

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Updated at
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