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Showing NP-Card for N-Heptanoylsolamine (NP0336291)

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Record Information
Version2.0
Created at2024-09-11 05:34:21 UTC
Updated at2024-09-11 05:34:22 UTC
NP-MRD IDNP0336291
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Heptanoylsolamine
DescriptionN-Heptanoylsolamine 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. N-Heptanoylsolamine is a very strong basic compound (based on its pKa). Outside of the human body, N-Heptanoylsolamine has been detected, but not quantified in, fruits. This could make N-heptanoylsolamine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336291 (N-Heptanoylsolamine)


  Mrv0541 05061305482D          

 23 22  0  0  0  0            999 V2000
    2.1526   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895   -4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617   -4.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7091   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421   -3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -5.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143   -3.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -3.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
M  END
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3D MOL for NP0336291 (N-Heptanoylsolamine)

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3D SDF for NP0336291 (N-Heptanoylsolamine)

  Mrv0541 05061305482D          

 23 22  0  0  0  0            999 V2000
    2.1526   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -5.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451   -6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3482   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895   -4.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173   -1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617   -4.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7256   -2.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7091   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7421   -3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369   -5.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143   -3.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -3.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3

> <INCHI_KEY>
PPWRHGUJPRPAQC-UHFFFAOYSA-N

> <FORMULA>
C19H41N3O

> <MOLECULAR_WEIGHT>
327.5483

> <EXACT_MASS>
327.324962949

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30655813570992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis[4-(dimethylamino)butyl]heptanamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.087808175000001

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.789395537619129

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
102.34839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-bis[4-(dimethylamino)butyl]heptanamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336291 (N-Heptanoylsolamine)
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PDB for NP0336291 (N-Heptanoylsolamine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.018  -1.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.399 -10.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.951 -11.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.175  -1.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.317  -2.844   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.548  -1.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.690  -2.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.302  -4.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.727  -9.027   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.339  -3.727   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.115  -7.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.421  -4.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.832  -4.434   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.257  -9.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.869  -3.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.585  -7.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.891  -4.787   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.444  -5.847   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      16.869 -10.617   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      17.787  -2.667   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      11.973  -6.024   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.526  -7.084   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   14                                                       
CONECT   10   12   15                                                       
CONECT   11   13   16                                                       
CONECT   12   10   17                                                       
CONECT   13   11   18                                                       
CONECT   14    9   19                                                       
CONECT   15   10   20                                                       
CONECT   16   11   21                                                       
CONECT   17   12   22                                                       
CONECT   18   13   22                                                       
CONECT   19   14   22   23                                                  
CONECT   20    2    3   15                                                  
CONECT   21    4    5   16                                                  
CONECT   22   17   18   19                                                  
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0336291 (N-Heptanoylsolamine)
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SMILES for NP0336291 (N-Heptanoylsolamine)
CCCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C
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INCHI for NP0336291 (N-Heptanoylsolamine)
InChI=1S/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3
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SynonymsNot Available
Chemical FormulaC19H41N3O
Average Mass327.5483 Da
Monoisotopic Mass327.32496 Da
IUPAC NameN,N-bis[4-(dimethylamino)butyl]heptanamide
Traditional NameN,N-bis[4-(dimethylamino)butyl]heptanamide
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C
InChI Identifier
InChI=1S/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3
InChI KeyPPWRHGUJPRPAQC-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
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Carboxylic acid derivative
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • 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
logP3.55ALOGPS
logP3.09ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)9.79ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.79 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity102.35 m³·mol⁻¹ChemAxon
Polarizability42.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031203  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003224  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751149  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References