MiMeDB: Showing metabocard for N-octanoylanthranilate (MMDBc0056154)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:18:15 UTC

Update Date

2022-08-12 20:09:36 UTC

Metabolite ID

MMDBc0056154

Metabolite Identification

Common Name

N-octanoylanthranilate

Description

N-octanoylanthranilate belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on N-octanoylanthranilate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222182D          

 19 19  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  4  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
MMDBc0056154

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC([O-])=NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)/p-1

> <INCHI_KEY>
DIBJPKPIMHBNDD-UHFFFAOYSA-M

> <FORMULA>
C15H20NO3

> <MOLECULAR_WEIGHT>
262.33

> <EXACT_MASS>
262.144867088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.202121106518376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-carboxyphenyl)octanecarboximidate

> <JCHEM_LOGP>
4.519374933666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.787265567827002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.808441198728655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03801646986223295

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
87.11450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-carboxyphenyl)octanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      16.004  -4.620   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.672  -4.620   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                                                       
CONECT    6    5   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    6   14                                                       
CONECT   12    9   13   15                                                  
CONECT   13   10   12   16                                                  
CONECT   14   11   16   17                                                  
CONECT   15   12   18   19                                                  
CONECT   16   13   14                                                       
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

Synonyms

Value	Source
N-Octanoylanthranilic acid	Generator

Molecular Formula

C₁₅H₂₀NO₃

Average Mass

262.33

Monoisotopic Mass

262.144867088

IUPAC Name

N-(2-carboxyphenyl)octanecarboximidate

Traditional Name

N-(2-carboxyphenyl)octanecarboximidate

CAS Registry Number

Not Available

SMILES

CCCCCCCC([O-])=NC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)/p-1

InChI Key

DIBJPKPIMHBNDD-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
N-arylamide
Fatty amide
Fatty acyl
Vinylogous amide
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	4.52	ChemAxon
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-0.038	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.11 m³·mol⁻¹	ChemAxon
Polarizability	29.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	2	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14766739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20142310

PDB ID

Not Available

ChEBI ID

143722

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for N-octanoylanthranilate (MMDBc0056154)

MOL for #<Metabolite:0x00005634c2a8d4a8>

3D MOL for #<Metabolite:0x00005634c2a8d4a8>

3D SDF for #<Metabolite:0x00005634c2a8d4a8>

3D-SDF for #<Metabolite:0x00005634c2a8d4a8>

PDB for #<Metabolite:0x00005634c2a8d4a8>

3D PDB for #<Metabolite:0x00005634c2a8d4a8>

SMILES for #<Metabolite:0x00005634c2a8d4a8>

INCHI for #<Metabolite:0x00005634c2a8d4a8>

Structure for #<Metabolite:0x00005634c2a8d4a8>

3D Structure for #<Metabolite:0x00005634c2a8d4a8>