Structure Database (LMSD)

Common Name
Apigenin 7-glucuronide-4'-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110362
Formula
C27H28O15
Exact Mass
Calculate m/z
592.142825
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)
IYSVAHHNEAGSMC-ZRKUUPMMSA-N
InChi (Click to copy)
InChI=1S/C27H28O15/c1-9-18(30)19(31)22(34)26(38-9)39-11-4-2-10(3-5-11)15-8-14(29)17-13(28)6-12(7-16(17)41-15)40-27-23(35)20(32)21(33)24(42-27)25(36)37/h2-9,18-24,26-28,30-35H,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](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0028
PubChem CID
101428049

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 2.41
Molar Refractivity 142.74

Admin

Created at
-
Updated at
25th Nov 2021