Structure Database (LMSD)

Common Name
Isocoreopsin
Systematic Name
Synonyms
LM ID
LMPK12140067
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
AWENDZQUFCJISN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-6,15,17-23,25-28H,7-8H2
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)=CC2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F1CGS0003
PubChem CID
12309899

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 370.04
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.70
Molar Refractivity 105.98

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Updated at
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