NP-MRD: Showing NP-Card for N-Cerotoyltryptamine (NP0068837)

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Record Information

Version

2.0

Created at

2022-04-28 14:05:07 UTC

Updated at

2022-04-28 14:05:07 UTC

NP-MRD ID

NP0068837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Cerotoyltryptamine

Description

Nb-Hexacosanoyltryptamine, also known as N-cerotoyltryptamine, belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Nb-Hexacosanoyltryptamine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Nb-Hexacosanoyltryptamine has been detected, but not quantified in, alcoholic beverages and fruits. N-Cerotoyltryptamine is found in Annona atemoya , Annona reticulata and Rollinia mucosa . This could make NB-hexacosanoyltryptamine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08271307382D          

 39 40  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv0541 08271307382D          

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   -7.7033   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2554   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0978   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39)

> <INCHI_KEY>
RBGZJJPNEDSXQH-UHFFFAOYSA-N

> <FORMULA>
C36H62N2O

> <MOLECULAR_WEIGHT>
538.8903

> <EXACT_MASS>
538.486214616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76980932393181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]hexacosanamide

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
12.230899195000001

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64233698172179

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.903542164854247

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24510895450683934

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
170.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]hexacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-13         0                                  
HETATM    1  N   UNK     0      -8.972  -0.956   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -10.305  -1.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.639  -0.956   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.973  -1.726   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.379  -1.100   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -15.410  -2.244   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -13.134  -3.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.103  -4.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.579  -5.867   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.085  -6.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.116  -5.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.640  -3.578   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.638  -3.266   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.638  -1.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.304  -0.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.971  -1.726   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.637  -0.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.303  -1.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.970  -0.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.364  -1.726   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.698  -0.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.031  -1.726   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.365  -0.956   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.699  -1.726   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.032  -0.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.033   0.584   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.699   1.354   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.365   0.584   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.032   1.354   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.698   0.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.364   1.354   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.969   0.584   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.303   1.354   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.637   0.584   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.971   1.354   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.304   0.584   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.638   1.354   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.972   0.584   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.305   1.354   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   12                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6    7   11                                                  
CONECT   13   14                                                            
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

View in JSmol

Synonyms

Value	Source
N-Cerotoyltryptamine	HMDB
NB-Cerotoyltryptamine	HMDB
N-[2-(1H-indol-3-yl)Ethyl]hexacosanimidate	Generator

Chemical Formula

C₃₆H₆₂N₂O

Average Mass

538.8903 Da

Monoisotopic Mass

538.48621 Da

IUPAC Name

N-[2-(1H-indol-3-yl)ethyl]hexacosanamide

Traditional Name

N-[2-(1H-indol-3-yl)ethyl]hexacosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39)

InChI Key

RBGZJJPNEDSXQH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Annona atemoya	Plant	KNApSAcK
Annona reticulata	Plant	KNApSAcK
Rollinia mucosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.81	ALOGPS
logP	12.23	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	15.9	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.89 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	170.27 m³·mol⁻¹	ChemAxon
Polarizability	73.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040821

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020637

KNApSAcK ID

C00026916

Chemspider ID

8705860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10530465

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Cerotoyltryptamine (NP0068837)

MOL for NP0068837 (N-Cerotoyltryptamine)

3D MOL for NP0068837 (N-Cerotoyltryptamine)

3D SDF for NP0068837 (N-Cerotoyltryptamine)

3D-SDF for NP0068837 (N-Cerotoyltryptamine)

PDB for NP0068837 (N-Cerotoyltryptamine)

3D PDB for NP0068837 (N-Cerotoyltryptamine)

SMILES for NP0068837 (N-Cerotoyltryptamine)

INCHI for NP0068837 (N-Cerotoyltryptamine)

Structure for NP0068837 (N-Cerotoyltryptamine)

3D Structure for NP0068837 (N-Cerotoyltryptamine)