Structure Database (LMSD)

Common Name
Annulatin 3'-xyloside
Systematic Name
Synonyms
LM ID
LMPK12112774
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
QCMDBALWJYMZBK-KQRRRXHLSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c1-30-20-17(28)14-9(23)4-8(22)5-12(14)32-19(20)7-2-10(24)15(26)13(3-7)33-21-18(29)16(27)11(25)6-31-21/h2-5,11,16,18,21-27,29H,6H2,1H3/t11-,16+,18-,21+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)C=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FDGGS0002
PubChem CID
44259704

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.44
Molar Refractivity 112.17

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Created at
-
Updated at
26th Sep 2021