Structure Database (LMSD)

Common Name
Purifolin
Systematic Name
Synonyms
LM ID
LMPK12113212
Formula
C24H24O13
Exact Mass
Calculate m/z
520.121695
Status
Active
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)
XCQNRWMPPLJRCM-PZSVWFBASA-N
InChi (Click to copy)
InChI=1S/C24H24O13/c1-8-16(29)18(31)19(32)24(34-8)37-23-17(30)15-13(28)7-14(33-3)21(35-9(2)25)22(15)36-20(23)10-4-5-11(26)12(27)6-10/h4-8,16,18-19,24,26-29,31-32H,1-3H3/t8-,16-,18+,19+,24-/m0/s1
SMILES (Click to copy)
C1(OC)=C(OC(C)=O)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0019
PubChem CID
45359796

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 432.13
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.05
Molar Refractivity 126.43

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Created at
-
Updated at
5th Nov 2021