Structure Database (LMSD)

Common Name
Spinochalcone C
Systematic Name
Synonyms
LM ID
LMPK12120014
Formula
C25H26O3
Exact Mass
Calculate m/z
374.188195
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)
UKLAAWWFUMSUTQ-ACCUITESSA-N
InChi (Click to copy)
InChI=1S/C25H26O3/c1-17(2)10-12-20-23(27)21(16-19-14-15-25(3,4)28-24(19)20)22(26)13-11-18-8-6-5-7-9-18/h5-11,13-16,27H,12H2,1-4H3/b13-11+
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C=C(C(=O)/C=C/C1C=CC=CC=1)C(O)=C2C/C=C(\C)/C

Other Databases

CHEBI ID
186218
METABOLOMICS ID
FL1C19NP0004
PubChem CID
42607519

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 382.15
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.27
Molar Refractivity 115.30

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Updated at
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