Structure Database (LMSD)

O O O
Common Name
Tephrowatsin B
Systematic Name
Synonyms
LM ID
LMPK12020283
Formula
C22H24O3
Exact Mass
Calculate m/z
336.172545
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
GTWNOIJIMUFLGQ-IBGZPJMESA-N
InChi (Click to copy)
InChI=1S/C22H24O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,12-14,19H,11H2,1-4H3/t19-/m0/s1
SMILES (Click to copy)
C1(OC)=C(C/C=C(/C)\C)C2O[C@H](C3C=CC=CC=3)C=CC=2C(OC)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
187526
METABOLOMICS ID
FL6FWXNI0001
PubChem CID
44257205

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 335.53
Topological Polar Surface Area 29.76
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.36
Molar Refractivity 101.53

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Created at
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Updated at
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