Structure Database (LMSD)

Common Name
Xuulanin
Systematic Name
Synonyms
LM ID
LMPK12020164
Formula
C22H24O4
Exact Mass
Calculate m/z
352.16746
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)
GFVVFOVUYZBZJA-ATNAJCNCSA-N
InChi (Click to copy)
InChI=1S/C22H24O4/c1-22(2)11-10-15-17(26-22)13-19-20(21(15)24-4)18(23-3)12-16(25-19)14-8-6-5-7-9-14/h5-11,13,16,18H,12H2,1-4H3/t16-,18?/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1C(OC)C[C@@H](C3C=CC=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL64A9NP0003
PubChem CID
44257134

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 334.60
Topological Polar Surface Area 41.06
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.38
Molar Refractivity 101.42

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Updated at
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