Structure Database (LMSD)

Common Name
Bacillamidin B
Systematic Name
N-(10-methyldodecanoyl)-dimethyaspartate
Synonyms
  • (1?R)-10-methyldodecanoyl dimethylaspartate
LM ID
LMFA08020289
Formula
C19H35NO5
Exact Mass
Calculate m/z
357.251524
Sum Composition
NA 19:2;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)
XSWVXEKKEXEEKJ-OEMAIJDKSA-N
InChi (Click to copy)
InChI=1S/C19H35NO5/c1-5-15(2)12-10-8-6-7-9-11-13-17(21)20-16(19(23)25-4)14-18(22)24-3/h15-16H,5-14H2,1-4H3,(H,20,21)/t15?,16-/m1/s1
SMILES (Click to copy)
C(CCCCCCCCC(C)CC)(=O)N[C@@H](C(OC)=O)CC(=O)OC

Other Databases

PubChem CID
139590718

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 384.29
Topological Polar Surface Area 81.70
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.66
Molar Refractivity 97.48

Admin

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