Structure database (LMSD)

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LM IDLMPK13070002
Common NameSemimyrtucommulone
Systematic Name-
Synonyms-
Exact Mass
446.2305 (neutral)    Calculate m/z:
FormulaC25H34O7
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenylmethanes, acylphloroglucinols and benzophenones [PK1307]
PubChem CID10411304
InChIKeyLQOPKPCZNCPZQE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H34O7/c1-10(2)13(15-21(30)24(6,7)23(32)25(8,9)22(15)31)14-18(27)12(5
)19(28)16(20(14)29)17(26)11(3)4/h10-11,13,27-30H,1-9H3
SMILESC1(O)C(C(=O)C(C)C)=C(O)C(C)=C(O)C=1C(C(C)C)C1C(=O)C(C)(C)C(=O)C(C)(C)C=1O
StatusActive
ReferencesJ. Nat. Prod. 2002, 65, 334-338
Calculated physicochemical properties (?):
 Heavy Atoms32Rings2Aromatic Rings1Rotatable Bonds5
 van der Waals
Molecular Volume
448.49Topological Polar
Surface Area
132.13Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP4.71Molar
Refractivity
120.15