Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-6-C-methylflavone 7-xylosyl-(1->3)-xyloside
Synonyms
LM ID
LMPK12110144
Formula
C26H28O12
Exact Mass
Calculate m/z
532.15808
Status
Curated
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)
ASWUBIWKIIGACS-SGGCPGADSA-N
InChi (Click to copy)
InChI=1S/C26H28O12/c1-11-16(8-18-19(20(11)30)13(27)7-17(36-18)12-5-3-2-4-6-12)37-26-23(33)24(15(29)10-35-26)38-25-22(32)21(31)14(28)9-34-25/h2-8,14-15,21-26,28-33H,9-10H2,1H3/t14-,15-,21+,22-,23-,24+,25+,26+/m1/s1
SMILES (Click to copy)
C1C=CC=CC=1C1=CC(=O)C2C(O)=C(C)C(O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)CO3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FA9GM0001
PubChem CID
44257623

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 448.22
Topological Polar Surface Area 192.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 3.52
Molar Refractivity 134.52

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Created at
-
Updated at
27th Sep 2021