Structure Database (LMSD)

Common Name
pre-putrebactin
Systematic Name
4-{[4-({4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoyl}amino)butyl](hydroxy)amino}-4-oxobutanoic acid
Synonyms
LM ID
LMFA08020201
Formula
C16H30N4O7
Exact Mass
Calculate m/z
390.211451
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
MMTPETIUERTJQL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)
SMILES (Click to copy)
C(CC(=O)N(CCCCNC(CCC(=O)N(CCCCN)O)=O)O)C(O)=O

Other Databases

CHEBI ID
50431
PubChem CID
24883441

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 380.33
Topological Polar Surface Area 173.50
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.18
Molar Refractivity 95.32

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Updated at
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