Structure Database (LMSD)

Common Name
Orientin 7,3'-dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12111047
Formula
C23H24O11
Exact Mass
Calculate m/z
476.131865
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)
SFCOOUKNSXBTFD-CKSGFJDPSA-N
InChi (Click to copy)
InChI=1S/C23H24O11/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(32-2)18(22(17)33-13)23-21(30)20(29)19(28)16(8-24)34-23/h3-7,16,19-21,23-25,27-30H,8H2,1-2H3/t16-,19-,20+,21-,23+/m1/s1
SMILES (Click to copy)
C1(OC)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(OC)C(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FCDCS0001
PubChem CID
184999

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 399.89
Topological Polar Surface Area 181.35
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.73
Molar Refractivity 119.72

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Created at
-
Updated at
30th Sep 2021