Structure Database (LMSD)

Common Name
Apigenin 7-(2''-glucuronosyllactate)
Systematic Name
5,7,4'-Trihydroxyflavone 7-(2''-glucuronosyllactate)
Synonyms
LM ID
LMPK12110378
Formula
C24H22O13
Exact Mass
Calculate m/z
518.106045
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/
Marrubium vulgare (#41230)
Magnoliopsida (#3398)
Flavonoid lactates from leaves of Marrubium vulgare,
Phytochemistry, 1989

String Representations

InChiKey (Click to copy)
RIEOGMJFSBPALR-DQEXIFFZSA-N
InChi (Click to copy)
InChI=1S/C24H22O13/c1-9(34-24-20(30)18(28)19(29)21(37-24)22(31)32)23(33)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,24-26,28-30H,1H3,(H,31,32)/t9?,18-,19-,20+,21-,24+/m0/s1
SMILES (Click to copy)
C1(OC(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C)=O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

CHEBI ID
185747
METABOLOMICS ID
FL3FAAGS0044
PubChem CID
44257834

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 429.49
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 124.93

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Created at
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Updated at
19th Jun 2024