Structure Database (LMSD)

Common Name
Dihydroscoparin
Systematic Name
Synonyms
LM ID
LMPK12140433
Formula
C22H24O11
Exact Mass
Calculate m/z
464.131865
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)
QEZFQOLUCRFZLF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-5,13,15,18-20,22-26,28-30H,6-7H2,1H3
SMILES (Click to copy)
C1(O)=C(C2OC(CO)C(O)C(O)C2O)C2OC(C3C=C(OC)C(O)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FADCS0001
PubChem CID
42608004

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 396.13
Topological Polar Surface Area 190.51
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 1.46
Molar Refractivity 112.01

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Updated at
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