Structure Database (LMSD)

Common Name
Ieodomycin C
Systematic Name
3S,11R-dihydroxy-4E,6E-dodecadienoic acid
Synonyms
LM ID
LMFA01050564
Formula
C12H20O4
Exact Mass
Calculate m/z
228.13616
Sum Composition
FA 12:2;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)
VMUYJTLOZZXCIC-RFSDFRCRSA-N
InChi (Click to copy)
InChI=1S/C12H20O4/c1-2-6-10(13)7-4-3-5-8-11(14)9-12(15)16/h3-5,8,10-11,13-14H,2,6-7,9H2,1H3,(H,15,16)/b4-3+,8-5+/t10-,11-/m1/s1
SMILES (Click to copy)
C(C[C@H](O)/C=C/C=C/C[C@H](O)CCC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 243.40
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.06
Molar Refractivity 63.10

Admin

Created at
27th May 2020
Updated at
11th Feb 2021