Structure Database (LMSD)

Common Name
Isoorientin 2''-O-apiofuranoside
Systematic Name
Synonyms
  • 6-(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
LM ID
LMPK12110518
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]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
NOXWKJVYHCKSIY-FRCRZYEESA-N
InChi (Click to copy)
InChI=1S/C26H28O15/c27-6-16-19(33)21(35)23(41-25-24(36)26(37,7-28)8-38-25)22(40-16)18-13(32)5-15-17(20(18)34)12(31)4-14(39-15)9-1-2-10(29)11(30)3-9/h1-5,16,19,21-25,27-30,32-37H,6-8H2/t16-,19-,21+,22+,23-,24+,25+,26-/m1/s1
SMILES (Click to copy)
O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3C(=O)C=C(C4C=CC(O)=C(O)C=4)OC=3C=C2O)OC[C@@]1(CO)O

Other Databases

METABOLOMICS ID
FL3FACCS0050
PubChem CID
44257955

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
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

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Created at
-
Updated at
3rd Nov 2021