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Showing NP-Card for N5-Hexanoylspermidine (NP0335360)

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Record Information
Version2.0
Created at2024-09-11 01:14:56 UTC
Updated at2024-09-11 01:14:57 UTC
NP-MRD IDNP0335360
Secondary Accession NumbersNone
Natural Product Identification
Common NameN5-Hexanoylspermidine
DescriptionN5-Hexanoylspermidine belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. N5-Hexanoylspermidine is a very strong basic compound (based on its pKa). Outside of the human body, N5-Hexanoylspermidine has been detected, but not quantified in, common pea and pulses. This could make N5-hexanoylspermidine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335360 (N5-Hexanoylspermidine)


  Mrv0541 02241208562D          

 17 16  0  0  0  0            999 V2000
   -3.2157    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0335360 (N5-Hexanoylspermidine)

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3D SDF for NP0335360 (N5-Hexanoylspermidine)

  Mrv0541 02241208562D          

 17 16  0  0  0  0            999 V2000
   -3.2157    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)N(CCCN)CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16(12-7-10-15)11-6-5-9-14/h2-12,14-15H2,1H3

> <INCHI_KEY>
RIYFDCXURUKYPE-UHFFFAOYSA-N

> <FORMULA>
C13H29N3O

> <MOLECULAR_WEIGHT>
243.3889

> <EXACT_MASS>
243.231062565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.603360061436085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.49462017699999905

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.142046033556376

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
72.96419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335360 (N5-Hexanoylspermidine)
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PDB for NP0335360 (N5-Hexanoylspermidine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -6.003   0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.669   1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.335   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001   1.539   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.667   0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.667   1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.335   1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.669   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.003   1.539   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.667  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667  -1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.335  -1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.669  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.003  -1.539   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.001  -1.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    5   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0335360 (N5-Hexanoylspermidine)
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SMILES for NP0335360 (N5-Hexanoylspermidine)
CCCCCC(=O)N(CCCN)CCCCN
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INCHI for NP0335360 (N5-Hexanoylspermidine)
InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16(12-7-10-15)11-6-5-9-14/h2-12,14-15H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H29N3O
Average Mass243.3889 Da
Monoisotopic Mass243.23106 Da
IUPAC NameN-(4-aminobutyl)-N-(3-aminopropyl)hexanamide
Traditional NameN-(4-aminobutyl)-N-(3-aminopropyl)hexanamide
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)N(CCCN)CCCCN
InChI Identifier
InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16(12-7-10-15)11-6-5-9-14/h2-12,14-15H2,1H3
InChI KeyRIYFDCXURUKYPE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentN-acyl amines  
Alternative Parents
Substituents
  • N-acyl-amine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.22ALOGPS
logP0.49ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)10.14ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.35 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity72.96 m³·mol⁻¹ChemAxon
Polarizability30.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029568  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000723  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86127607  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References