Structure Database (LMSD)

Systematic Name
2',4'-Dihydroxy-6'-methoxy-3'-(2-hydroxybenzyl)-5'-(3 x 2-hydroxybenzyl)dihydrochalcone
Synonyms
LM ID
LMPK12120481
Formula
C44H40O8
Exact Mass
Calculate m/z
696.27232
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)
VVIWIPRBKCSSRF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C44H40O8/c1-52-44-35(26-33-24-29(17-19-39(33)48)23-32-22-28(16-18-38(32)47)21-30-11-5-7-13-36(30)45)42(50)34(25-31-12-6-8-14-37(31)46)43(51)41(44)40(49)20-15-27-9-3-2-4-10-27/h2-14,16-19,22,24,45-48,50-51H,15,20-21,23,25-26H2,1H3
SMILES (Click to copy)
C1C(O)=C(CC2C=CC(O)=C(CC3C=C(CC4C(OC)=C(C(CCC5C=CC=CC=5)=O)C(O)=C(CC5C=CC=CC=5O)C=4O)C(O)=CC=3)C=2)C=CC=1

Other Databases

METABOLOMICS ID
FL1DA9NC0015
PubChem CID
42607675

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 6
Rotatable Bonds 13
Van der Waals Molecular Volume 650.36
Topological Polar Surface Area 147.68
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 8.11
Molar Refractivity 199.07

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Updated at
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