Structure Database (LMSD)

Common Name
Mycinonic acid III
Systematic Name
9R-hydroxy-2S,8S-dimethyl-3-oxo-2E,4E-undecadienoic acid
Synonyms
LM ID
LMFA01020444
Formula
C13H20O4
Exact Mass
Calculate m/z
240.13616
Sum Composition
FA 13:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Micromonospora griseorubida (#28040)
Actinomycetes (#1760)
Mycinamicin biosynthesis: isolation and structural elucidation of mycinonic acids, proposed intermediates for formation of mycinamicins. X-Ray molecular structure of p-bromophenacyl 5-hydroxy-4-methylhept-2-enoate,
J. Chem. Soc., Perkin Trans. 1, 1991

String Representations

InChiKey (Click to copy)
BMTLPJXRTRRHHH-RRMMGMBQSA-N
InChi (Click to copy)
InChI=1S/C13H20O4/c1-4-11(14)9(2)7-5-6-8-12(15)10(3)13(16)17/h5-11,14H,4H2,1-3H3,(H,16,17)/b7-5+,8-6+/t9-,10-,11+/m0/s1
SMILES (Click to copy)
C(=C/C(=O)[C@@H](C(=O)O)C)\C=C\[C@H](C)[C@H](O)CC

Other Databases

PubChem CID
14447729

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 258.06
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.08
Molar Refractivity 66.06

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Created at
14th May 2021
Updated at
14th May 2021