Structure Database (LMSD)

Common Name
Isopyrenin
Systematic Name
Synonyms
LM ID
LMPK12110853
Formula
C23H24O12
Exact Mass
Calculate m/z
492.12678
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)
UERIKSDFHRCLRS-IBUWVLCJSA-N
InChi (Click to copy)
InChI=1S/C23H24O12/c1-32-13-3-8(4-14(33-2)18(13)27)11-5-9(25)16-12(34-11)6-10(26)17(20(16)29)23-22(31)21(30)19(28)15(7-24)35-23/h3-6,15,19,21-24,26-31H,7H2,1-2H3/t15-,19-,21+,22-,23+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=CC(=O)C=2C(O)=C1[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL3FAICS0001
PubChem CID
101316786

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 408.68
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.44
Molar Refractivity 121.38

Admin

Created at
-
Updated at
7th Jan 2022