Structure Database (LMSD)

Common Name
Semimyrtucommulone
Systematic Name
Synonyms
LM ID
LMPK13070002
Status
Active
Exact Mass
Calculate m/z
446.230455
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)
LQOPKPCZNCPZQE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C1(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

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 32
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 448.49
Topological Polar Surface Area 132.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.71
Molar Refractivity 120.15

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Updated at
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