Structure Database (LMSD)

Common Name
Remerin
Systematic Name
Synonyms
LM ID
LMPK12140699
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KFCYIBRFUHBOJZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-8-3-12(20)17-13(21)7-14(24-16(17)4-8)9-5-11(19)15(23-2)6-10(9)18/h3-6,14,20H,7H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3=CC(=O)C(OC)=CC3=O)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FQUNS0001
PubChem CID
42608134

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 295.09
Topological Polar Surface Area 101.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 1.63
Molar Refractivity 81.72

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Updated at
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