Structure Database (LMSD)

Systematic Name
5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside
Synonyms
LM ID
LMPK12100042
Formula
C22H22O11
Exact Mass
Calculate m/z
462.116215
Status
Active
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)
JZBHUVGJBWDUSA-WIXLDOGYSA-N
InChi (Click to copy)
InChI=1S/C22H22O11/c1-30-10-5-14-18(11(7-17(26)31-14)9-2-3-12(24)13(25)4-9)15(6-10)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-7,16,19-25,27-29H,8H2,1H3/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=C(O)C(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNACCGS0002
PubChem CID
21676237

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 382.59
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.68
Molar Refractivity 115.35

Admin

Created at
-
Updated at
5th Oct 2021