Structure Database (LMSD)

Common Name
Apigenin 7-(2''-glucosyllactate)
Systematic Name
5,7,4'-Trihydroxyflavone 7- (2''-glucosyllactate)
Synonyms
LM ID
LMPK12110377
Formula
C24H24O12
Exact Mass
Calculate m/z
504.12678
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)
FOVBAKMOOZZENK-SSZRMYRISA-N
InChi (Click to copy)
InChI=1S/C24H24O12/c1-10(33-24-22(31)21(30)20(29)18(9-25)36-24)23(32)34-13-6-14(27)19-15(28)8-16(35-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,10,18,20-22,24-27,29-31H,9H2,1H3/t10?,18-,20-,21+,22-,24-/m1/s1
SMILES (Click to copy)
C1(OC(C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C)=O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0043
PubChem CID
44257833

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 423.34
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 2.88
Molar Refractivity 124.87

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Created at
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Updated at
19th Jun 2024