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
Exact Mass
Calculate m/z
240.13616
Sum Composition
Status
Active
3D model of Mycinonic acid III
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Micromonospora griseorubida
(#28040)
Actinomycetia
(#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
J. Chem. Soc., Perkin Trans. 1, 1991
DOI:
10.1039/P19910002547
Other Databases
PubChem CID
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
Admin
Created at
14th May 2021
Updated at
14th May 2021