Structure Database (LMSD)

Common Name
Isoorientin 2'',6''-diacetate
Systematic Name
Synonyms
  • 2'',6''-Di-O-acetylisoorientin
LM ID
LMPK12110480
Formula
C25H24O13
Exact Mass
Calculate m/z
532.121695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
JBEPAVBUODEETF-WIOLZNRFSA-N
InChi (Click to copy)
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3/t18-,21-,23+,24+,25-/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](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FACCS0012
PubChem CID
14681455

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 446.79
Topological Polar Surface Area 215.49
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.27
Molar Refractivity 129.04

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Created at
-
Updated at
3rd Nov 2021