Structure Database (LMSD)

Common Name
Semimyrtucommulone
Systematic Name
Synonyms
LM ID
LMPK13070002
Formula
C25H34O7
Exact Mass
Calculate m/z
446.230455
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenylmethanes, acylphloroglucinols and benzophenones [PK1307]

References

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

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

Other Databases

PubChem CID
10411304

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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