Structure Database (LMSD)

Common Name
Myrtucommulone A
Systematic Name
Synonyms
LM ID
LMPK13070001
Formula
C38H52O10
Exact Mass
Calculate m/z
668.35605
Status
Curated
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)
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

Other Databases

PubChem CID
42608136

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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