Structure Database (LMSD)

Common Name
6-C-beta-D-Xylopyranosyl-8-C-alpha-L-arabinopyranosylapigenin
Systematic Name
Synonyms
LM ID
LMPK12110204
Formula
C25H26O13
Exact Mass
Calculate m/z
534.137345
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)
LDVNKZYMYPZDAI-MMIBADOTSA-N
InChi (Click to copy)
InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12+,17+,18+,21-,22-,24+,25+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)CO1

Other Databases

METABOLOMICS ID
FL3FAACS0011
PubChem CID
21576181

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 439.71
Topological Polar Surface Area 234.88
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 2.07
Molar Refractivity 130.50

Admin

Created at
-
Updated at
4th Jan 2022