Structure Database (LMSD)

Common Name
Bacillamidin A
Systematic Name
N-(9-methyldecanoyl)-dimethyaspartate
Synonyms
  • (1?R)-9-methyldecanoyl dimethylaspartate
LM ID
LMFA08020288
Formula
C17H31NO5
Exact Mass
Calculate m/z
329.220224
Sum Composition
NA 17:2;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bacillus pumilus (#1408)
Bacilli (#91061)
Bacillamidins A⁻G from a Marine-Derived Bacillus pumilus.,
Mar Drugs, 2018
Pubmed ID: 30208577

String Representations

InChiKey (Click to copy)
DGUKAPCPLGCHBI-CQSZACIVSA-N
InChi (Click to copy)
InChI=1S/C17H31NO5/c1-13(2)10-8-6-5-7-9-11-15(19)18-14(17(21)23-4)12-16(20)22-3/h13-14H,5-12H2,1-4H3,(H,18,19)/t14-/m1/s1
SMILES (Click to copy)
C(CCCCCCCC(C)C)(=O)N[C@@H](C(OC)=O)CC(=O)OC

Other Databases

PubChem CID
139590717

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 349.69
Topological Polar Surface Area 81.70
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 2.88
Molar Refractivity 88.25

Admin

Created at
11th Oct 2020
Updated at
11th Oct 2020