NP-MRD: Showing NP-Card for (2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate (NP0235213)

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Record Information

Version

2.0

Created at

2022-09-06 17:42:58 UTC

Updated at

2022-09-06 17:42:58 UTC

NP-MRD ID

NP0235213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate

Description

Mg(13:0(2Me,12me)/0:0) Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Thus, MG(13:0(2Me,12me)/0:0) Is considered to be a glycerophosphocholine. Based on a literature review very few articles have been published on Mg(13:0(2Me,12me)/0:0).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
    6.8391   -1.6337   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -0.3226   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    0.5435   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    0.3615   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -0.5390   -0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    0.0063   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.2861   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.2131    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.2168    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.5085    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -0.5705    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.3916    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    0.9271    1.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0126    0.9794    2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    0.9521    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913    1.0596    1.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    0.8619   -0.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725    0.8446   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844   -0.3082   -1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2774   -1.5073   -1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5245   -0.5112    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577   -1.4813    0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363   -1.9850   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   -1.4837   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1153   -2.4190   -1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4640   -0.5282    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    1.3369   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688    0.9127   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817   -0.1372   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    0.5043   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    1.3341   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -0.8074    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.4816   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    0.1583   -2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.7589   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.5714   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.1263   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.9919    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    2.2120    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    0.2983    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.8314    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    1.4666    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    0.5175   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -1.5553    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883   -0.5689    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.1885    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757   -0.5369   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4813    1.7307    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275    1.2441    3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    0.0392    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    1.8165    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    0.9284   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758    1.7868   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551   -0.1993   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0485   -1.4538   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7656   -1.0220    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8843    0.4042    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1507   -2.3399   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  6
 14 49  1  0
 14 50  1  0
 14 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
M  END


  Mrv1652309062219422D          

 22 21  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCC(C)C(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O4/c1-15(2)11-9-7-5-4-6-8-10-12-16(3)18(21)22-14-17(20)13-19/h15-17,19-20H,4-14H2,1-3H3/t16?,17-/m0/s1

> <INCHI_KEY>
LPXGHYUNYHADCZ-DJNXLDHESA-N

> <FORMULA>
C18H36O4

> <MOLECULAR_WEIGHT>
316.482

> <EXACT_MASS>
316.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27601092909313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate

> <JCHEM_LOGP>
4.578339259333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561711613780691

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619232516809518

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686844317292387

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
89.42759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.836  11.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.173  11.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.840  10.106   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₆O₄

Average Mass

316.4820 Da

Monoisotopic Mass

316.26136 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC(C)C(=O)OC[C@@H](O)CO

InChI Identifier

InChI=1S/C18H36O4/c1-15(2)11-9-7-5-4-6-8-10-12-16(3)18(21)22-14-17(20)13-19/h15-17,19-20H,4-14H2,1-3H3/t16?,17-/m0/s1

InChI Key

LPXGHYUNYHADCZ-DJNXLDHESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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

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

9133288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10958071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate (NP0235213)

MOL for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

3D MOL for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

3D SDF for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

3D-SDF for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

PDB for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

3D PDB for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

SMILES for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

INCHI for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

Structure for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)

3D Structure for NP0235213 ((2s)-2,3-dihydroxypropyl 2,12-dimethyltridecanoate)