Structure Database (LMSD)

Common Name
Neouralenol
Systematic Name
Synonyms
LM ID
LMPK12111590
Formula
C20H18O7
Exact Mass
Calculate m/z
370.105255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NACBYUYHTLUWAI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O7/c1-9(2)3-4-10-11(5-6-13(21)17(10)24)20-19(26)18(25)12-7-14(22)15(23)8-16(12)27-20/h3,5-8,21-24,26H,4H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C(C/C=C(\C)/C)=C(O)C(O)=CC=3)=C(O)C(=O)C=2C=C1O

Other Databases

HMDB ID
HMDB0039731
CHEBI ID
175757
METABOLOMICS ID
FL5F2CNI0001
PubChem CID
5320118

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 322.55
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.40
Molar Refractivity 99.49

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Updated at
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