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Showing NP-Card for MG(14:0/0:0/0:0) (NP0334795)

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Record Information
Version2.0
Created at2024-09-10 19:59:56 UTC
Updated at2024-09-10 19:59:56 UTC
NP-MRD IDNP0334795
Secondary Accession NumbersNone
Natural Product Identification
Common NameMG(14:0/0:0/0:0)
DescriptionMG(14:0/0:0/0:0), Also known as mag(14:0/0:0) Or 1-monoacylglyceride, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. MG(14:0/0:0/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). A 1-acyl-sn-glycerol that is the S-enantiomer of 1-myristoyl glycerol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334795 (MG(14:0/0:0/0:0))


  Mrv0541 02241201452D          

 22 21  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1005   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1018   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2452   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9598   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.0854    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  5  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
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3D MOL for NP0334795 (MG(14:0/0:0/0:0))

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3D SDF for NP0334795 (MG(14:0/0:0/0:0))

  Mrv0541 02241201452D          

 22 21  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1005   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1018   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2452   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9598   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.0854    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  5  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1

> <INCHI_KEY>
DCBSHORRWZKAKO-INIZCTEOSA-N

> <FORMULA>
C17H34O4

> <MOLECULAR_WEIGHT>
302.4495

> <EXACT_MASS>
302.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.046951151017915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl tetradecanoate

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.192902549666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
84.90549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334795 (MG(14:0/0:0/0:0))
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PDB for NP0334795 (MG(14:0/0:0/0:0))
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      41.840 -12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.579 -13.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.319 -12.942   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.100 -13.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.059 -13.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.727 -14.733   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.546 -14.789   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      19.387 -13.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.721 -12.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.055 -13.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.388 -12.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.722 -13.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.056 -12.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.389 -13.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.723 -12.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.057 -13.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.390 -12.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.724 -13.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.058 -12.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.392 -13.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.725 -12.899   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.725 -11.359   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   21                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

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3D PDB for NP0334795 (MG(14:0/0:0/0:0))
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SMILES for NP0334795 (MG(14:0/0:0/0:0))
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC
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INCHI for NP0334795 (MG(14:0/0:0/0:0))
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1
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Synonyms
ValueSource
1-Tetradecanoyl-sn-glycerolChEBI
MG (14:0/0:0/0:0)ChEBI
sn-1-TetradecanoylmonoglycerideChEBI
1-MonoacylglycerideHMDB
1-MonoacylglycerolHMDB
1-Myristoyl-glycerolHMDB
1-Tetradecanoyl-rac-glycerolHMDB
a-MonoacylglycerolHMDB
alpha-MonoacylglycerolHMDB
MAG(14:0)HMDB
MAG(14:0/0:0)HMDB
MG(14:0)HMDB
MG(14:0/0:0)HMDB
1-MonomyristinHMDB
1-Monomyristin, (+-)-isomerHMDB
Chemical FormulaC17H34O4
Average Mass302.4495 Da
Monoisotopic Mass302.24571 Da
IUPAC Name(2S)-2,3-dihydroxypropyl tetradecanoate
Traditional Name(2S)-2,3-dihydroxypropyl tetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1
InChI KeyDCBSHORRWZKAKO-INIZCTEOSA-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 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
logP4.77ALOGPS
logP4.19ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity84.91 m³·mol⁻¹ChemAxon
Polarizability38.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0011561  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028274  
KNApSAcK IDNot Available
Chemspider ID9132848  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10957631  
PDB IDGYM  
ChEBI ID75536  
Good Scents IDNot Available
References
General References