Structure Database (LMSD)

Common Name
Parthenosin
Systematic Name
Synonyms
  • Quercetin 3-(6''-n-butylglucuronide)
LM ID
LMPK12110564
Formula
C25H26O13
Exact Mass
Calculate m/z
534.137345
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
INCAPNMMVMDQPT-PNRYVWDLSA-N
InChi (Click to copy)
InChI=1S/C25H26O13/c1-2-3-6-35-24(34)23-19(32)18(31)20(33)25(38-23)37-22-17(30)16-14(29)8-11(26)9-15(16)36-21(22)10-4-5-12(27)13(28)7-10/h4-5,7-9,18-20,23,25-29,31-33H,2-3,6H2,1H3/t18-,19-,20+,23-,25+/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)OCCCC)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0094
PubChem CID
102155866

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 449.43
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 3.43
Molar Refractivity 130.91

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Created at
-
Updated at
29th Nov 2021