Structure Database (LMSD)

HO O OH OH O O O
Common Name
Apigenin 7-lactate
Systematic Name
5,7,4'-Trihydroxyflavone 7-lactate
Synonyms
LM ID
LMPK12110429
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
HATNSSGJRODWED-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-9(19)18(23)24-12-6-13(21)17-14(22)8-15(25-16(17)7-12)10-2-4-11(20)5-3-10/h2-9,19-21H,1H3
SMILES (Click to copy)
C1(OC(=O)C(O)C)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid lactates from leaves of Marrubium vulgare,
Phytochemistry, 1989

Other Databases

METABOLOMICS ID
FL3FAANS0002
PubChem CID
44257870

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 287.95
Topological Polar Surface Area 117.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.34
Molar Refractivity 89.19

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Created at
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Updated at
19th Jun 2024