Structure Database (LMSD)

Common Name
Apigenin 7-[6''-(3-Hydroxy-3-methylglutaryl)glucoside]
Systematic Name
Synonyms
  • Chamaemeloside
LM ID
LMPK12110401
Formula
C27H28O14
Exact Mass
Calculate m/z
576.14791
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)
WWGLAVUKYJELNJ-KJTOLNCNSA-N
InChi (Click to copy)
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19-,23-,24+,25-,26-,27?/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(CC(O)=O)(C)O)=O)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0067
PubChem CID
101688668

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 490.18
Topological Polar Surface Area 235.72
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.12
Molar Refractivity 140.68

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Created at
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Updated at
22nd Dec 2021