Structure Database (LMSD)

Common Name
Artocarpetin B
Systematic Name
Synonyms
LM ID
LMPK12110908
Formula
C22H22O6
Exact Mass
Calculate m/z
382.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
AGQBGLZQKDLJAR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3OC)OC=1C(C/C=C(\C)/C)=C(OC)C=C2O

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0033148
METABOLOMICS ID
FL3FALNI0019
PubChem CID
15231525

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 348.36
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.30
Molar Refractivity 107.60

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Created at
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Updated at
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