Structure Database (LMSD)

Common Name
Nepetin 4'-glucoside
Systematic Name
Synonyms
LM ID
LMPK12111221
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)
FKEFURJFBYTFMP-IWLDQSELSA-N
InChi (Click to copy)
InChI=1S/C22H22O12/c1-31-21-11(26)6-14-16(18(21)28)10(25)5-13(32-14)8-2-3-12(9(24)4-8)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
SMILES (Click to copy)
C12C=C(O)C(OC)=C(O)C=1C(=O)C=C(C1C=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C(O)C=1)O2

Other Databases

METABOLOMICS ID
FL3FECGS0048
PubChem CID
101035999

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 391.38
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.38
Molar Refractivity 117.02

Admin

Created at
-
Updated at
27th Dec 2021