Structure Database (LMSD)

Common Name
Hibiscetin 3,8,4'-trimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12113274
Formula
C18H16O9
Exact Mass
Calculate m/z
376.079435
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)
MTRLRZGBNHFCIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O9/c1-24-15-9(20)4-7(5-10(15)21)14-18(26-3)13(23)12-8(19)6-11(22)16(25-2)17(12)27-14/h4-6,19-22H,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(O)C(OC)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
180426
METABOLOMICS ID
FL5FFGNS0003
PubChem CID
44260037

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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