Structure Database (LMSD)

Common Name
Nigrescin
Systematic Name
Synonyms
LM ID
LMPK12130067
Formula
C15H12O7
Exact Mass
Calculate m/z
304.058305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LZJRSQAXVZJLOF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O7/c16-9-3-1-7(5-11(9)18)6-15(21)14(20)8-2-4-10(17)12(19)13(8)22-15/h1-5,16-19,21H,6H2
SMILES (Click to copy)
C12C(=O)C(CC3C=CC(O)=C(O)C=3)(O)OC=1C(O)=C(O)C=C2

Other Databases

CHEBI ID
137847
METABOLOMICS ID
FL1B3CNS0001
PubChem CID
42607790

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 252.23
Topological Polar Surface Area 129.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 1.30
Molar Refractivity 73.67

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Updated at
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