Structure Database (LMSD)

HO OH OH O
Systematic Name
3'-Neryl-2',4',6'-trihydroxychalcone
Synonyms
LM ID
LMPK12120220
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
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)
ZQNDIDYSUDPHEU-LMVSBANXSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-17(2)8-7-9-18(3)12-14-20-22(27)16-23(28)24(25(20)29)21(26)15-13-19-10-5-4-6-11-19/h4-6,8,10-13,15-16,27-29H,7,9,14H2,1-3H3/b15-13+,18-12-
SMILES (Click to copy)
C1(O)C=C(O)C(C(/C=C/C2C=CC=CC=2)=O)=C(O)C=1C/C=C(\CC/C=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
FL1CA9NI0008
PubChem CID
42607592

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 403.30
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.93
Molar Refractivity 117.37

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Updated at
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