Structure Database (LMSD)

Common Name
Carpusin
Systematic Name
Synonyms
LM ID
LMPK12130076
Formula
C16H14O6
Exact Mass
Calculate m/z
302.07904
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IQTGAKWQIFFPQX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3
SMILES (Click to copy)
C12C(=O)C(CC3C=CC(O)=CC=3)(O)OC=1C=C(O)C=C2OC

Other Databases

CHEBI ID
66680
METABOLOMICS ID
FL1BBANS0001
PubChem CID
134369

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 260.74
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 1.90
Molar Refractivity 76.89

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Updated at
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