Structure Database (LMSD)

Common Name
Medicarpin 3-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12070005
Formula
C22H24O9
Exact Mass
Calculate m/z
432.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PVEMGMOWXQUWRD-BQRNWOBUSA-N
InChi (Click to copy)
InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14?,17-,18-,19+,20-,21?,22-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C3OC4C=C(OC)C=CC=4C3COC=2C=1

Other Databases

HMDB ID
HMDB0033855
METABOLOMICS ID
FLID1AGS0001
PubChem CID
11972405

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 368.83
Topological Polar Surface Area 133.28
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 2.49
Molar Refractivity 108.98

Admin

Created at
-
Updated at
5th Jun 2024