Structure Database (LMSD)

Common Name
Hibiscetin 3,7,4'-trimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12113273
Formula
C18H16O9
Exact Mass
Calculate m/z
376.079435
Status
Curated
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)
BWSPABNGDFHOGJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O9/c1-24-11-6-8(19)12-14(23)18(26-3)15(27-17(12)13(11)22)7-4-9(20)16(25-2)10(21)5-7/h4-6,19-22H,1-3H3
SMILES (Click to copy)
C1(OC)=C(O)C2OC(C3C=C(O)C(OC)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
180427
METABOLOMICS ID
FL5FFGNS0002
PubChem CID
44260036

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 308.17
Topological Polar Surface Area 138.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.21
Molar Refractivity 94.34

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Updated at
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