Structure Database (LMSD)

Common Name
(2S)-2'-Methoxykurarinone
Systematic Name
(2S)-7,4'-Dihydroxy-8-lavandulyl-5,2'-dimethoxyflavanone
Synonyms
LM ID
LMPK12140500
Formula
C27H32O6
Exact Mass
Calculate m/z
452.21989
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KTAQQSUPNZAWEY-OSPHWJPCSA-N
InChi (Click to copy)
InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
SMILES (Click to copy)
C1(O)C(C[C@H](C(C)=C)C/C=C(/C)\C)=C2O[C@H](C3C=CC(O)=CC=3OC)CC(=O)C2=C(OC)C=1

Other Databases

CHEBI ID
66151
METABOLOMICS ID
FL2FALNI0039
PubChem CID
11982641

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 445.76
Topological Polar Surface Area 87.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.91
Molar Refractivity 127.69

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Updated at
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