Structure Database (LMSD)

Systematic Name
5,4'-Dihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside
Synonyms
LM ID
LMPK12100039
Formula
C22H22O10
Exact Mass
Calculate m/z
446.1213
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)
RHQMMFRZBGVKSM-WIXLDOGYSA-N
InChi (Click to copy)
InChI=1S/C22H22O10/c1-29-12-6-14-18(13(8-17(25)30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(9-23)32-22/h2-8,16,19-24,26-28H,9H2,1H3/t16-,19+,20+,21-,22-/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(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNACAGS0001
PubChem CID
44257546

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 373.80
Topological Polar Surface Area 161.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.97
Molar Refractivity 113.69

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Created at
-
Updated at
5th Oct 2021