Structure Database (LMSD)

Common Name
Apigenin 7-(2''-E-p-coumaroylglucoside)
Systematic Name
Synonyms
  • Echitin (glycoside)
LM ID
LMPK12110398
Formula
C30H26O12
Exact Mass
Calculate m/z
578.14243
Status
Active
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)
XDGSYLNVWAOCRH-ZZSHFKPLSA-N
InChi (Click to copy)
InChI=1S/C30H26O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3+/t24-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FAAGS0064
PubChem CID
101422301

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 493.32
Topological Polar Surface Area 198.42
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 4.64
Molar Refractivity 149.82

Admin

Created at
-
Updated at
22nd Dec 2021