Structure Database (LMSD)

Systematic Name
5-Hydroxy-7,4'-dimethoxy-4-phenylcoumarin 5-O-galactoside
Synonyms
LM ID
LMPK12100040
Formula
C23H24O10
Exact Mass
Calculate m/z
460.13695
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LQWQTQBLAULEDT-SUHOFRIBSA-N
InChi (Click to copy)
InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-9-18(25)31-15-7-13(30-2)8-16(19(14)15)32-23-22(28)21(27)20(26)17(10-24)33-23/h3-9,17,20-24,26-28H,10H2,1-2H3/t17-,20+,21+,22-,23-/m1/s1
SMILES (Click to copy)
C1(OC)C=C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C2C(C3C=CC(OC)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNACBGS0001
PubChem CID
44559791

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 391.10
Topological Polar Surface Area 150.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 10
logP 3.27
Molar Refractivity 118.58

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Created at
-
Updated at
5th Oct 2021