Structure Database (LMSD)

Common Name
Nitenin
Systematic Name
Synonyms
LM ID
LMPK12020256
Formula
C22H28O4
Exact Mass
Calculate m/z
356.19876
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LUGSEMDQUBBXEJ-SFHVURJKSA-N
InChi (Click to copy)
InChI=1S/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3/t18-/m0/s1
SMILES (Click to copy)
C1(OC)=C(CCC(O)(C)C)C2O[C@H](C3C=CC=CC=3)CCC=2C(OC)=C1

Other Databases

CHEBI ID
178223
METABOLOMICS ID
FL6FA9NI0002
PubChem CID
44257187

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 349.60
Topological Polar Surface Area 49.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.76
Molar Refractivity 102.81

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Updated at
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