Structure Database (LMSD)

Common Name
Isoorientin 2''-O-arabinoside
Systematic Name
Synonyms
LM ID
LMPK12110519
Formula
C26H28O15
Exact Mass
Calculate m/z
580.142825
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)
FGYOJUYXCCFUMF-XAYOXWHSSA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(O)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)CO2)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FACCS0051
PubChem CID
66555471

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 474.59
Topological Polar Surface Area 264.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 2.02
Molar Refractivity 139.11

Admin

Created at
-
Updated at
3rd Nov 2021