Structure Database (LMSD)

Common Name
Myrtucommulone A
Systematic Name
Synonyms
LM ID
LMPK13070001
Status
Active
Exact Mass
Calculate m/z
668.35605
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BNEWVBNQXXUDIZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C1(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

References

Reference
J. Nat. Prod. 2002, 65, 334-338

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myrtus communis (#119949)
Magnoliopsida (#3398)
Oligomeric acylphloroglucinols from myrtle (Myrtus communis).,
J Nat Prod, 2002
Pubmed ID: 11908974

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 3
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 679.48
Topological Polar Surface Area 180.18
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 5.90
Molar Refractivity 177.91

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Updated at
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