Structure Database (LMSD)

Common Name
Apigenin 7-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12110355
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
FKIYLTVJPDLUDL-SLNHTJRHSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0020
PubChem CID
9851181

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.95
Molar Refractivity 142.58

Admin

Created at
-
Updated at
13th Sep 2021