Structure Database (LMSD)

Common Name
Keyakinin B
Systematic Name
Synonyms
LM ID
LMPK12112597
Formula
C22H22O12
Exact Mass
Calculate m/z
478.11113
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)
PBYPIFDEBZJDAM-WXZPSOLRSA-N
InChi (Click to copy)
InChI=1S/C22H22O12/c1-32-10-5-11-13(16(27)14(10)22-20(31)18(29)15(26)12(6-23)34-22)17(28)19(30)21(33-11)7-2-3-8(24)9(25)4-7/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3/t12-,15-,18+,20-,22+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=C(O)C=3)=C(O)C(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL5FCCCS0001
PubChem CID
129368390

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 391.38
Topological Polar Surface Area 212.58
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 2.14
Molar Refractivity 116.50

Admin

Created at
-
Updated at
3rd Jan 2022