Structure Database (LMSD)

O OH O OH HO O O
Common Name
Derrichalcone
Systematic Name
Synonyms
LM ID
LMPK12120261
Formula
C26H28O7
Exact Mass
Calculate m/z
452.183505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
LJHGFVOYNHBEEI-JSICGULGSA-N
InChi (Click to copy)
InChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C2C=CC(C)(C)OC2=C2[C@H](O)[C@@H](OC)C(C)(C)OC=12

References

Taxonomy Information

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

Other Databases

CHEBI ID
185974
METABOLOMICS ID
FL1CAANP0003
PubChem CID
15735847

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 424.89
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.26
Molar Refractivity 125.32

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Created at
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Updated at
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