Structure Database (LMSD)

Common Name
Apigenin 7-methyl ether 5-(6''-malonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111012
Formula
C25H24O13
Exact Mass
Calculate m/z
532.121695
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/

String Representations

InChiKey (Click to copy)
WZEYEVDCZWOQJH-GOZZSVHWSA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-34-13-6-16-21(14(27)8-15(36-16)11-2-4-12(26)5-3-11)17(7-13)37-25-24(33)23(32)22(31)18(38-25)10-35-20(30)9-19(28)29/h2-8,18,22-26,31-33H,9-10H2,1H3,(H,28,29)/t18-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL3FCAGS0003
PubChem CID
14730812

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 446.79
Topological Polar Surface Area 204.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.00
Molar Refractivity 129.82

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Created at
-
Updated at
19th Oct 2021