Structure Database (LMSD)

Common Name
Arcapillin
Systematic Name
Synonyms
LM ID
LMPK12111282
Formula
C18H16O8
Exact Mass
Calculate m/z
360.08452
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)
IZWKTABKAJGBFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O)=CC(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1OC

Other Databases

KEGG ID
C17787
CHEBI ID
81339
METABOLOMICS ID
FL3FELNS0002
PubChem CID
158311

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 299.38
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 3.50
Molar Refractivity 92.68

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Updated at
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