Structure Database (LMSD)

Common Name
Apigenin 7-(6''-crotonylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110390
Formula
C25H24O11
Exact Mass
Calculate m/z
500.131865
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)
CWIZJGIOHRXGPF-WSUCEEDKSA-N
InChi (Click to copy)
InChI=1S/C25H24O11/c1-2-3-20(29)33-11-19-22(30)23(31)24(32)25(36-19)34-14-8-15(27)21-16(28)10-17(35-18(21)9-14)12-4-6-13(26)7-5-12/h2-10,19,22-27,30-32H,11H2,1H3/b3-2+/t19-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0056
PubChem CID
14334939

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 429.21
Topological Polar Surface Area 178.19
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 11
logP 3.79
Molar Refractivity 127.49

Admin

Created at
-
Updated at
22nd Dec 2021