Structure Database (LMSD)

Common Name
Ieodomycin A
Systematic Name
Methyl 3S,5R-dihydroxy-8-methyl-8E,10-undecadienoate
Synonyms
LM ID
LMFA01050565
Formula
C13H22O4
Exact Mass
Calculate m/z
242.15181
Sum Composition
FA 13:2;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]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bacillus (#1386)
Bacilli (#91061)
Ieodomycins A-D, antimicrobial fatty acids from a marine Bacillus sp.,
J Nat Prod, 2011
Pubmed ID: 21699149

String Representations

InChiKey (Click to copy)
LMFWMDRALYGQES-SRXIBPRUSA-N
InChi (Click to copy)
InChI=1S/C13H22O4/c1-4-5-10(2)6-7-11(14)8-12(15)9-13(16)17-3/h4-5,11-12,14-15H,1,6-9H2,2-3H3/b10-5+/t11-,12+/m1/s1
SMILES (Click to copy)
C(C[C@@H](O)C[C@H](O)CC/C(/C)=C/C=C)(=O)OC

Other Databases

CHEBI ID
69905
PubChem CID
53387504

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 260.70
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.15
Molar Refractivity 67.48

Admin

Created at
27th May 2020
Updated at
29th Mar 2024