Structure Database (LMSD)

Common Name
Digicitrin
Systematic Name
Synonyms
LM ID
LMPK12113366
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]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GIEYELPGDHOPHM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c1-25-11-8-9(7-10(22)16(11)26-2)15-18(27-3)13(23)12-14(24)19(28-4)21(30-6)20(29-5)17(12)31-15/h7-8,22,24H,1-6H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(O)C(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
196629
METABOLOMICS ID
FL5FGGNS0010
PubChem CID
10071564

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 368.86
Topological Polar Surface Area 126.05
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 3.82
Molar Refractivity 110.67

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Updated at
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