Structure Database (LMSD)

Common Name
Cladrastin
Systematic Name
Synonyms
LM ID
LMPK12050116
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GLSQLYMTPJESIY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-14-5-4-10(6-17(14)23-3)12-9-24-15-8-13(19)16(22-2)7-11(15)18(12)20/h4-9,19H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(OC)=C(OC)C=3)C(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FLIA2CNS0005
PubChem CID
12303305

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

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Updated at
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