Structure Database (LMSD)

Common Name
Isomollupentin
Systematic Name
Synonyms
  • 6-C-Arabinosylapigenin
LM ID
LMPK12110196
Formula
C20H18O9
Exact Mass
Calculate m/z
402.095085
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)
IWAWDKXYERYUIS-NQIVQMERSA-N
InChi (Click to copy)
InChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)16(18(15)26)20-19(27)17(25)12(24)7-28-20/h1-6,12,17,19-21,23-27H,7H2/t12-,17-,19+,20-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FAACS0003
PubChem CID
154496332

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 330.41
Topological Polar Surface Area 162.89
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.77
Molar Refractivity 101.76

Admin

Created at
-
Updated at
12th Apr 2022