Structure Database (LMSD)

Common Name
Paratocarpin I
Systematic Name
5,4'-Dihydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone
Synonyms
LM ID
LMPK12140316
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PUUPPHKALYHDRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-14(2)5-6-15-11-16(7-8-18(15)26)20-12-19(27)23-22(29-20)13-21-17(24(23)28)9-10-25(3,4)30-21/h5,7-11,13,20,26,28H,6,12H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)CC(C3C=C(C/C=C(/C)\C)C(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL2FAANP0011
PubChem CID
15200531

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 390.01
Topological Polar Surface Area 80.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.78
Molar Refractivity 115.92

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Updated at
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