Structure Database (LMSD)

O O OH O O
Common Name
Paratocarpin J
Systematic Name
5-Hydroxy-bis(6'',6''-dimethyldihydropyrano[2'',3'':7,6][2'',3'':4',3'])flavanone
Synonyms
LM ID
LMPK12140318
Formula
C25H28O5
Exact Mass
Calculate m/z
408.193675
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)
QSAGUVMYNHRPAW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O5/c1-24(2)9-7-15-11-14(5-6-18(15)29-24)19-12-17(26)22-21(28-19)13-20-16(23(22)27)8-10-25(3,4)30-20/h5-6,11,13,19,27H,7-10,12H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)CCC1=C(O)C1C(=O)CC(C3C=CC4OC(C)(C)CCC=4C=3)OC=1C=2

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FAANP0013
PubChem CID
15200532

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 382.93
Topological Polar Surface Area 71.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.88
Molar Refractivity 113.95

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Updated at
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