Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylbutyryl)-4-phenylcoumarin
Synonyms
LM ID
LMPK12100018
Formula
C25H26O5
Exact Mass
Calculate m/z
406.178025
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YALRCXHVQYBSJC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O5/c1-5-15(4)22(27)21-23(28)17(12-11-14(2)3)25-20(24(21)29)18(13-19(26)30-25)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3
SMILES (Click to copy)
C1(O)C(C(=O)C(C)CC)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1C/C=C(/C)\C

Other Databases

HMDB ID
HMDB0030778
CHEBI ID
175251
METABOLOMICS ID
FLNAA9NI0003
PubChem CID
6483317

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 388.83
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.51
Molar Refractivity 118.28

Admin

Created at
-
Updated at
-