Structure Database (LMSD)

Common Name
Flaccidine
Systematic Name
Synonyms
LM ID
LMPK12113222
Formula
C23H22O9
Exact Mass
Calculate m/z
442.126385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NSTVGBOIHUUJLX-WDZFZDKYSA-N
InChi (Click to copy)
InChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-18(26)17-13(24)10-14(25)20(30-5)21(17)31-19(22)12-7-8-15(28-3)16(9-12)29-4/h6-10,24-25H,1-5H3/b11-6-
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=C(OC)C(OC)=CC=3)=C(OC(=O)/C(/C)=C\C)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
187266
METABOLOMICS ID
FL5FFCNI0001
PubChem CID
44260021

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 389.39
Topological Polar Surface Area 124.66
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 4.67
Molar Refractivity 116.08

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Updated at
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