Structure Database (LMSD)

Common Name
Clandestacarpin
Systematic Name
Synonyms
LM ID
LMPK12070108
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JHGGFHPIFBPWNE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-10(2)16-8-13-15(24-16)6-4-12-18(13)23-9-20(22)14-5-3-11(21)7-17(14)25-19(12)20/h3-8,19,21-22H,1,9H2,2H3
SMILES (Click to copy)
C12OC(C(C)=C)=CC=1C1OCC3(O)C4=CC=C(O)C=C4OC3C=1C=C2

Other Databases

CHEBI ID
187428
METABOLOMICS ID
FLIDHXNF0002
PubChem CID
44257478

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 282.89
Topological Polar Surface Area 76.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.17
Molar Refractivity 92.28

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Updated at
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