Structure Database (LMSD)

Common Name
Diffutin
Systematic Name
Synonyms
LM ID
LMPK12020267
Formula
C23H28O10
Exact Mass
Calculate m/z
464.16825
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
ZNWIOJJMPZWSQO-YRDUZITASA-N
InChi (Click to copy)
InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(OC)C(OC)=CC=3)CCC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

KEGG ID
C09636
CHEBI ID
4536
METABOLOMICS ID
FL6FAFGS0001
PubChem CID
442352

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 407.28
Topological Polar Surface Area 151.44
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.37
Molar Refractivity 116.79

Admin

Created at
-
Updated at
15th Oct 2021