Structure Database (LMSD)

Common Name
Phyllocoumarin
Systematic Name
Synonyms
LM ID
LMPK12020070
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
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)
JXVQELAURPRTFD-WMLDXEAASA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c19-11-3-1-8(5-13(11)21)17-14(22)6-10-12(20)7-15-9(18(10)25-17)2-4-16(23)24-15/h1-5,7,14,17,19-22H,6H2/t14-,17+/m0/s1
SMILES (Click to copy)
C12OC(=O)C=CC=1C1O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](O)CC=1C(O)=C2

Other Databases

CHEBI ID
167944
METABOLOMICS ID
FL63ACNC0001
PubChem CID
44257095

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 278.23
Topological Polar Surface Area 122.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.13
Molar Refractivity 87.62

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Updated at
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