Structure Database (LMSD)

Systematic Name
5,2',4',5'-Tetrahydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside
Synonyms
LM ID
LMPK12100035
Formula
C22H22O12
Exact Mass
Calculate m/z
478.11113
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)
LKCRMORFQZVSHE-RECXWPGBSA-N
InChi (Click to copy)
InChI=1S/C22H22O12/c1-31-8-2-14-18(10(5-17(27)32-14)9-4-12(25)13(26)6-11(9)24)15(3-8)33-22-21(30)20(29)19(28)16(7-23)34-22/h2-6,16,19-26,28-30H,7H2,1H3/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(O)=CC(O)=C(O)C=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNAALGS0001
PubChem CID
44257544

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 391.38
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.38
Molar Refractivity 117.02

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Created at
-
Updated at
23rd Sep 2021