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Showing NP-Card for MG(18:2(9Z,12Z)/0:0/0:0) (NP0338932)

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Record Information
Version2.0
Created at2024-09-11 18:48:09 UTC
Updated at2024-09-11 18:48:09 UTC
NP-MRD IDNP0338932
Secondary Accession NumbersNone
Natural Product Identification
Common NameMG(18:2(9Z,12Z)/0:0/0:0)
DescriptionMG(18:2(9Z,12Z)/0:0/0:0) Belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(18:2(9Z,12Z)/0:0/0:0) Is made up of one 9Z,12Z-octadecadienoyl(R1).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))


  Mrv1652303302020102D          

 26 25  0  0  1  0            999 V2000
    0.4717    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9032    4.3974    0.0000 H   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  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  6  0  0  0
M  END
Download

3D MOL for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))

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3D SDF for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))

  Mrv1652303302020102D          

 26 25  0  0  1  0            999 V2000
    0.4717    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9032    4.3974    0.0000 H   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  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/t20-/m0/s1

> <INCHI_KEY>
WECGLUPZRHILCT-FQEVSTJZSA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.524

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.47722238882207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
5.247333896333334

> <ALOGPS_LOGS>
-5.13

> <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>
66.76

> <JCHEM_REFRACTIVITY>
105.54269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))
Download
PDB for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))
HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0       0.881  14.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.214  13.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.214  12.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.548  11.288   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.548   9.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.882   8.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.552   5.128   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      20.886   7.438   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.221   7.438   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      22.219   8.208   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                                                       
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

Download
3D PDB for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))
Download
SMILES for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))
[H][C@](O)(CO)COC(=O)CCCCCCCC=CCC=CCCCCC
Download
INCHI for NP0338932 (MG(18:2(9Z,12Z)/0:0/0:0))
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/t20-/m0/s1
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SynonymsNot Available
Chemical FormulaC21H38O4
Average Mass354.5240 Da
Monoisotopic Mass354.27701 Da
IUPAC Name(2S)-2,3-dihydroxypropyl octadeca-9,12-dienoate
Traditional Name(2S)-2,3-dihydroxypropyl octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COC(=O)CCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/t20-/m0/s1
InChI KeyWECGLUPZRHILCT-FQEVSTJZSA-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 lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassLineolic acids and derivatives  
Direct ParentLineolic acids and derivatives  
Alternative Parents
Substituents
  • Octadecanoid
    • 

  • 1-acyl-sn-glycerol
    • 

  • Monoradylglycerol
    • 

  • Monoacylglycerol
    • 

  • Fatty acid ester
    • 

  • Glycerolipid
    • 

  • 1,2-diol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP5.56ALOGPS
logP5.25ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity105.54 m³·mol⁻¹ChemAxon
Polarizability43.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028281  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92175  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available