Structure Database (LMSD)

Common Name
8-Hydroxyapigenin 8-(2'',4''-disulfatoglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12111359
Formula
C21H18O18S2
Exact Mass
Calculate m/z
621.993464
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)
QOKHDJUJQRSHRZ-SZCFVHRKSA-N
InChi (Click to copy)
InChI=1S/C21H18O18S2/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)15(16(13)35-12)36-21-18(39-41(32,33)34)14(26)17(38-40(29,30)31)19(37-21)20(27)28/h1-6,14,17-19,21-23,25-26H,(H,27,28)(H,29,30,31)(H,32,33,34)/t14-,17-,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](OS(O)(=O)=O)[C@@H](C(=O)O)O2)=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FFAGSS004
PubChem CID
5318665

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 461.20
Topological Polar Surface Area 296.16
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 18
logP 4.34
Molar Refractivity 131.17

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Created at
-
Updated at
22nd Nov 2021