Np mrd loader

Showing NP-Card for monobutyrin (NP0248526)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-07 10:49:07 UTC
Updated at2022-09-07 10:49:07 UTC
NP-MRD IDNP0248526
Secondary Accession NumbersNone
Natural Product Identification
Common Namemonobutyrin
DescriptionButanoic acid, 2,3-dihydroxypropyl ester, also known as 1-mono-N-butyrin or alpha-monobutyrin, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. monobutyrin is found in Artemisia ludoviciana. Based on a literature review very few articles have been published on Butanoic acid, 2,3-dihydroxypropyl ester.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0248526 (monobutyrin)


  Mrv1652309072212492D          

 11 10  0  0  0  0            999 V2000
    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
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   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
    7.2849    3.3809    0.0000 O   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
    8.7138    2.5559    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  2  0  0  0  0
  4  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0248526 (monobutyrin)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.1267    1.5234    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956    0.2006    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.8431   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -1.1315   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.9919    0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325   -0.5441   -1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4814   -0.8678   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -0.6510    0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5042   -1.0759    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    0.8361    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    1.3943    0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    1.9854    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8885    2.2125   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.3874   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    0.3317    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.1332    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -1.7987   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.5760   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.1902   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -1.8877   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.2084    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -1.6846   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    1.3809   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    0.9564    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    2.3757    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  1
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for NP0248526 (monobutyrin)


  Mrv1652309072212492D          

 11 10  0  0  0  0            999 V2000
    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
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   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
    7.2849    3.3809    0.0000 O   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
    8.7138    2.5559    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  2  0  0  0  0
  4  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3

> <INCHI_KEY>
RIEABXYBQSLTFR-UHFFFAOYSA-N

> <FORMULA>
C7H14O4

> <MOLECULAR_WEIGHT>
162.185

> <EXACT_MASS>
162.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00911709951285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxypropyl butanoate

> <JCHEM_LOGP>
-0.25278410033333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304469265

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61924576662209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843369701217

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.8955

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-monobutyrin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0248526 (monobutyrin)

Download
PDB for NP0248526 (monobutyrin)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.931   4.771   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0248526 (monobutyrin)
Download
SMILES for NP0248526 (monobutyrin)
CCCC(=O)OCC(O)CO
Download
INCHI for NP0248526 (monobutyrin)
InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
Download
View in JSmol
Synonyms
ValueSource
1-ButyrylglycerolChEBI
1-mono-N-ButyrinChEBI
1-MonobutyrinChEBI
1-O-(Butyryl)glycerolChEBI
2,3-Dihydroxypropyl butanoateChEBI
2,3-DihydroxypropylbutyratChEBI
3-Butyryloxypropane-1,2-diolChEBI
alpha-MonobutyrinChEBI
Butanoic acid 2,3-dihydroxypropyl esterChEBI
Butyrate de 2,3-dihydroxypropyleChEBI
Glycerol-alpha-mono-N-butyrateChEBI
mono-N-ButyrinChEBI
2,3-Dihydroxypropyl butanoic acidGenerator
a-MonobutyrinGenerator
Α-monobutyrinGenerator
Butanoate 2,3-dihydroxypropyl esterGenerator
Butyric acid de 2,3-dihydroxypropyleGenerator
Glycerol-a-mono-N-butyrateGenerator
Glycerol-a-mono-N-butyric acidGenerator
Glycerol-alpha-mono-N-butyric acidGenerator
Glycerol-α-mono-N-butyrateGenerator
Glycerol-α-mono-N-butyric acidGenerator
Butanoate, 2,3-dihydroxypropyl esterGenerator
MonobutyrinHMDB
Chemical FormulaC7H14O4
Average Mass162.1850 Da
Monoisotopic Mass162.08921 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCC(O)CO
InChI Identifier
InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
InChI KeyRIEABXYBQSLTFR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia ludovicianaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassMonoradylglycerols  
Direct Parent1-monoacylglycerols  
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • 1,2-diol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
HMDB IDHMDB0243949  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10715  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11188  
PDB IDNot Available
ChEBI ID76503  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]