Structure Database (LMSD)

Common Name
Prorepensin
Systematic Name
5,3'-Digeranyl-3,4,2',4'-tetrahydroxychalcone
Synonyms
LM ID
LMPK12120107
Formula
C35H44O5
Exact Mass
Calculate m/z
544.318875
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AMMAXRCDDGJGFY-VQHLIIBVSA-N
InChi (Click to copy)
InChI=1S/C35H44O5/c1-23(2)9-7-11-25(5)13-16-28-21-27(22-33(38)34(28)39)15-19-31(36)30-18-20-32(37)29(35(30)40)17-14-26(6)12-8-10-24(3)4/h9-10,13-15,18-22,37-40H,7-8,11-12,16-17H2,1-6H3/b19-15+,25-13+,26-14+
SMILES (Click to copy)
C1(O)C=CC(C(/C=C/C2C=C(C/C=C(/CC/C=C(/C)\C)\C)C(O)=C(O)C=2)=O)=C(O)C=1C/C=C(/CC/C=C(/C)\C)\C

Other Databases

CHEBI ID
166603
METABOLOMICS ID
FL1C1CNI0002
PubChem CID
636780

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings 2
Rotatable Bonds 13
Van der Waals Molecular Volume 579.81
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 8.88
Molar Refractivity 165.16

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Updated at
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