Structure Database (LMSD)

Common Name
8-Hydroxyapigenin 8-(2''-sulfatoglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12111357
Formula
C21H18O15S
Exact Mass
Calculate m/z
542.036647
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)
YXRZGHMJJBESFR-OSEOCOMQSA-N
InChi (Click to copy)
InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-19(36-37(30,31)32)15(27)14(26)18(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15-,18-,19+,21+/m0/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](OS(=O)(O)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFAGSS002
PubChem CID
44258584

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 416.32
Topological Polar Surface Area 252.79
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.26
Molar Refractivity 120.85

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Created at
-
Updated at
25th Nov 2021