Structure database (LMSD)

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LM IDLMPK13070001
Common NameMyrtucommulone A
Systematic Name-
Synonyms-
Exact Mass
668.3561 (neutral)    Calculate m/z:
FormulaC38H52O10
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenylmethanes, acylphloroglucinols and benzophenones [PK1307]
PubChem CID42608136
InChIKeyBNEWVBNQXXUDIZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21
(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23
)46/h15-19,22-23,40-42H,1-14H3
SMILESC1(O)C(C(=O)C(C)C)=C(O)C(C(C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)=C(O)C=1C(C(C)C)
C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
StatusActive
ReferencesJ. Nat. Prod. 2002, 65, 334-338
Calculated physicochemical properties (?):
 Heavy Atoms48Rings3Aromatic Rings1Rotatable Bonds8
 van der Waals
Molecular Volume
679.48Topological Polar
Surface Area
180.18Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
10
 logP5.90Molar
Refractivity
177.91