Structure Database (LMSD)

OH HO O O O
Common Name
Paratocarpin H
Systematic Name
5,7-Dihydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']flavanone
Synonyms
LM ID
LMPK12140315
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KIUWIMKWIXAROQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-14(2)5-7-17-18(26)12-22-23(24(17)28)19(27)13-21(29-22)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-12,21,26,28H,7,13H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC4OC(C)(C)C=CC=4C=3)CC(=O)C=2C(O)=C1C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FAANP0010
PubChem CID
15200530

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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