Structure Database (LMSD)

Common Name
Apigeniflavan 5-O-xyloside
Systematic Name
Synonyms
LM ID
LMPK12020261
Formula
C20H22O8
Exact Mass
Calculate m/z
390.13147
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VPEUIUGPXMAUGW-OPTDIUSFSA-N
InChi (Click to copy)
InChI=1S/C20H22O8/c21-11-3-1-10(2-4-11)15-6-5-13-16(27-15)7-12(22)8-17(13)28-20-19(25)18(24)14(23)9-26-20/h1-4,7-8,14-15,18-25H,5-6,9H2/t14-,15+,18+,19-,20+/m1/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=CC(O)=CC=3)CCC2=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)C=1

Other Databases

METABOLOMICS ID
FL6FAAGS0001
PubChem CID
44257188

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 337.80
Topological Polar Surface Area 132.98
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.41
Molar Refractivity 98.83

Admin

Created at
-
Updated at
12th Apr 2022