Structure Database (LMSD)

Common Name
Calophyllolide
Systematic Name
Synonyms
LM ID
LMPK12100001
Formula
C26H24O5
Exact Mass
Calculate m/z
416.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
PMBLOLOJQZPEND-GIDUJCDVSA-N
InChi (Click to copy)
InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+
SMILES (Click to copy)
C12C=CC(C)(C)OC=1C1C(C3=CC=CC=C3)=CC(=O)OC=1C(C(=O)/C(/C)=C/C)=C2OC

Other Databases

KEGG ID
C09158
CHEBI ID
3328
PubChem CID
5281392

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 391.13
Topological Polar Surface Area 67.81
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.99
Molar Refractivity 122.59

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Updated at
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