Structure Database (LMSD)

Common Name
Apigenin 7-rhamnosyl-(1->2)-galacturonide
Systematic Name
Synonyms
LM ID
LMPK12110358
Formula
C27H28O15
Exact Mass
Calculate m/z
592.142825
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)
ONIIEJMYZDRHKM-JHUFFODMSA-N
InChi (Click to copy)
InChI=1S/C27H28O15/c1-9-18(31)19(32)22(35)26(38-9)42-24-21(34)20(33)23(25(36)37)41-27(24)39-12-6-13(29)17-14(30)8-15(40-16(17)7-12)10-2-4-11(28)5-3-10/h2-9,18-24,26-29,31-35H,1H3,(H,36,37)/t9-,18-,19+,20+,21-,22+,23-,24+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0024
PubChem CID
101428062

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 489.25
Topological Polar Surface Area 250.18
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.76
Molar Refractivity 142.64

Admin

Created at
-
Updated at
13th Dec 2021