Structure Database (LMSD)

Common Name
Isoorientin 6''-O-acetate
Systematic Name
Synonyms
LM ID
LMPK12110525
Formula
C23H22O12
Exact Mass
Calculate m/z
490.11113
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)
OPCOMKDNMGTBOB-QJLVSEQISA-N
InChi (Click to copy)
InChI=1S/C23H22O12/c1-8(24)33-7-16-19(29)21(31)22(32)23(35-16)18-13(28)6-15-17(20(18)30)12(27)5-14(34-15)9-2-3-10(25)11(26)4-9/h2-6,16,19,21-23,25-26,28-32H,7H2,1H3/t16-,19-,21+,22-,23+/m1/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](O)[C@H](O)[C@@H](COC(C)=O)O1

Other Databases

METABOLOMICS ID
FL3FACCS0057
PubChem CID
44257962

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 406.04
Topological Polar Surface Area 209.42
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.70
Molar Refractivity 119.49

Admin

Created at
-
Updated at
3rd Nov 2021