NP-MRD: Showing NP-Card for N-oleoyl glutamine (NP0340144)

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Record Information

Version

2.0

Created at

2024-09-12 01:44:16 UTC

Updated at

2024-09-12 01:44:16 UTC

NP-MRD ID

NP0340144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-oleoyl glutamine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304032019072D          

 32 31  0  0  1  0            999 V2000
    5.8559    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 H   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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 20 25  1  1  0  0  0
 25 22  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  4  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  1  0  0  0
M  END


  Mrv1652304032019072D          

 32 31  0  0  1  0            999 V2000
    5.8559    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 H   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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 20 25  1  1  0  0  0
 25 22  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  4  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 20 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0340144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CCC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1

> <INCHI_KEY>
ZHVSXWCIYWYBQP-QJRAZLAKSA-N

> <FORMULA>
C23H42N2O4

> <MOLECULAR_WEIGHT>
410.599

> <EXACT_MASS>
410.31445784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12538970543022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.014186668361256

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9602192091960298

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.4423657018429079

> <JCHEM_PKA_STRONGEST_BASIC>
12.924574558283101

> <JCHEM_POLAR_SURFACE_AREA>
113.97000000000001

> <JCHEM_REFRACTIVITY>
128.7705

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      10.931  15.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.931  14.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.597  13.241   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597  11.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  10.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   9.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   8.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   7.081   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.601   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      24.268   4.771   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      17.599   4.001   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      22.934   2.461   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.266   6.311   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.599   7.081   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.267   7.081   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0       4.263   7.081   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.263   4.001   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      20.267   5.541   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   22                                                       
CONECT   18   19   20                                                       
CONECT   19   18   21                                                       
CONECT   20   18   23   25   32                                             
CONECT   21   19   24   26                                                  
CONECT   22   17   25   27                                                  
CONECT   23   20   28   29                                                  
CONECT   24   21                                                            
CONECT   25   20   22                                                       
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   23                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   20                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Value	Source
(2S)-5-Amino-2-{[(9Z)-octadec-9-enoyl]amino}-5-oxopentanoic acid	ChEBI
N-(9Z-Octadecenoyl)-glutamine	ChEBI
N-(9Z-Octadecenoyl)-L-glutamine	ChEBI
N-[(9Z)-Octadecenoyl]-L-glutamine	ChEBI
N-[(9Z)-Octadecenoyl]glutamine	ChEBI
N-Oleoylglutamine	ChEBI
Oleoylglutamine	ChEBI
(2S)-5-Amino-2-{[(9Z)-octadec-9-enoyl]amino}-5-oxopentanoate	Generator

Chemical Formula

C₂₃H₄₂N₂O₄

Average Mass

410.5990 Da

Monoisotopic Mass

410.31446 Da

IUPAC Name

(2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

Traditional Name

(2S)-4-(C-hydroxycarbonimidoyl)-2-{[(9Z)-1-hydroxyoctadec-9-en-1-ylidene]amino}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=N[C@@]([H])(CCC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1

InChI Key

ZHVSXWCIYWYBQP-QJRAZLAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-l-glutamine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-acyl amines (LMFA08020128 )

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	5.76	ALOGPS
logP	4.01	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-0.44	ChemAxon
pKa (Strongest Basic)	12.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	128.77 m³·mol⁻¹	ChemAxon
Polarizability	50.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52922072

PDB ID

Not Available

ChEBI ID

136615

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-oleoyl glutamine (NP0340144)

MOL for NP0340144 (N-oleoyl glutamine)

3D MOL for NP0340144 (N-oleoyl glutamine)

3D SDF for NP0340144 (N-oleoyl glutamine)

3D-SDF for NP0340144 (N-oleoyl glutamine)

PDB for NP0340144 (N-oleoyl glutamine)

3D PDB for NP0340144 (N-oleoyl glutamine)

SMILES for NP0340144 (N-oleoyl glutamine)

INCHI for NP0340144 (N-oleoyl glutamine)

Structure for NP0340144 (N-oleoyl glutamine)

3D Structure for NP0340144 (N-oleoyl glutamine)