Structure Database (LMSD)

Common Name
Pollenitin 8-acetate
Systematic Name
Synonyms
LM ID
LMPK12113167
Formula
C18H14O8
Exact Mass
Calculate m/z
358.06887
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)
ILFLUWBVDTWXDJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O8/c1-8(19)25-17-12(24-2)7-11(21)13-14(22)15(23)16(26-18(13)17)9-3-5-10(20)6-4-9/h3-7,20-21,23H,1-2H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)C)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFANS0019
PubChem CID
44259969

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 296.74
Topological Polar Surface Area 126.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.41
Molar Refractivity 90.88

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Updated at
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