Structure Database (LMSD)

Common Name
Geranioloxyalatum flavone
Systematic Name
Synonyms
LM ID
LMPK12112977
Formula
C27H34O9
Exact Mass
Calculate m/z
502.220285
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)
XLUWWEZLAOLITG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H34O9/c1-15(7-6-11-27(2,3)32)10-12-35-18-9-8-16(13-17(18)28)25-24(31)22(29)21-19(36-25)14-20(33-4)26(34-5)23(21)30/h8-9,13-15,28,30-32H,6-7,10-12H2,1-5H3
SMILES (Click to copy)
C12=C(O)C(OC)=C(OC)C=C1OC(C1=CC=C(OCCC(CCCC(C)(C)O)C)C(O)=C1)=C(O)C2=O

Other Databases

CHEBI ID
187416
METABOLOMICS ID
FL5FECNI0002
PubChem CID
10601538

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 463.87
Topological Polar Surface Area 138.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 6.41
Molar Refractivity 136.55

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Updated at
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