Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-3'-methoxyflavone-8-C-β-D-xylopyranoside-2''-O-glucoside
Synonyms
  • 8-C-xylopyranosylchrysoeriol 2''-O-glucoside
LM ID
LMPK12110759
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
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)
XQDNNTVOWCVCQX-GWHYTMBFSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(20(34)14(33)8-39-25)42-27-23(37)22(36)21(35)17(7-28)41-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17-,20+,21-,22+,23-,25+,26-,27+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=C(OC)C=2)=CC(=O)C2C(O)=CC(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)CO3)C=2O1

Other Databases

METABOLOMICS ID
FL3FADCS0022
PubChem CID
101158984

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 491.89
Topological Polar Surface Area 253.34
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 2.32
Molar Refractivity 144.00

Admin

Created at
-
Updated at
28th Sep 2021