Structure Database (LMSD)

O HO OH OH HO HO O O OH OH
Common Name
Coreopsin
Systematic Name
Synonyms
LM ID
LMPK12120101
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
QMVODIKHHIRSGI-ORCRQEGFSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=CC(C(=O)/C=C/C2C=CC(O)=C(O)C=2)=C(O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C1CGS0001
PubChem CID
12303942

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 379.76
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.59
Molar Refractivity 108.69

Admin

Created at
-
Updated at
-