Structure Database (LMSD)

Common Name
Isomacarangin
Systematic Name
Synonyms
LM ID
LMPK12111987
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
IGGXIQKUMBVBRV-CHHVJCJISA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20(28)21-22(29)23(30)24(31-25(18)21)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7-
SMILES (Click to copy)
C12=C(O)C=C(O)C(C/C=C(\CC/C=C(/C)\C)/C)=C1OC(C1=CC=C(O)C=C1)=C(O)C2=O

Other Databases

METABOLOMICS ID
FL5FAANI0010
PubChem CID
5352097

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.42
Molar Refractivity 120.81

Admin

Created at
-
Updated at
-