Structure Database (LMSD)

Common Name
Methyllinderatin
Systematic Name
Synonyms
LM ID
LMPK12120503
Formula
C26H32O4
Exact Mass
Calculate m/z
408.23006
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OJZQYJGQIQVZMQ-UXHICEINSA-N
InChi (Click to copy)
InChI=1S/C26H32O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,14-16,19-20,28-29H,10-13H2,1-4H3/t19-,20+/m1/s1
SMILES (Click to copy)
C1C=CC=CC=1CCC(=O)C1C(O)=C([C@@H]2[C@@H](C(C)C)CCC(C)=C2)C(OC)=CC=1O

Other Databases

CHEBI ID
187205
METABOLOMICS ID
FL1DA9NR0005
PubChem CID
42607684

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 413.52
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.02
Molar Refractivity 119.48

Admin

Created at
-
Updated at
-