Structure Database (LMSD)

Common Name
Pinnatifinoside A
Systematic Name
Synonyms
LM ID
LMPK12110397
Formula
C21H18O9
Exact Mass
Calculate m/z
414.095085
Status
Active
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)
FOVMHAAPEQFGFL-MEGFKASBSA-N
InChi (Click to copy)
InChI=1S/C21H18O9/c22-7-15-18(26)20(27)21(30-15)8-28-14-6-12(25)16-11(24)5-13(29-19(16)17(14)21)9-1-3-10(23)4-2-9/h1-6,15,18,20,22-23,25-27H,7-8H2/t15-,18-,20+,21-/m0/s1
SMILES (Click to copy)
C12OC[C@@]3([C@H](O)[C@@H](O)[C@H](CO)O3)C1=C1OC(C3C=CC(O)=CC=3)=CC(=O)C1=C(O)C=2

Other Databases

CHEBI ID
176391
METABOLOMICS ID
FL3FAAGS0063
PubChem CID
44257853

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 346.25
Topological Polar Surface Area 152.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.84
Molar Refractivity 102.81

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Updated at
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