NP-MRD: Showing NP-Card for (2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate (NP0142610)

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Record Information

Version

2.0

Created at

2022-09-01 21:11:32 UTC

Updated at

2022-09-01 21:11:32 UTC

NP-MRD ID

NP0142610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate

Description

DG(O-16:0/18:1(9Z)), also known as dg(o-16:0/18:1), Belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively. Thus, DG(O-16:0/18:1(9Z)) is considered to be a diradylglycerol lipid molecule. (2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate is found in Apis cerana. DG(O-16:0/18:1(9Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310061800322D          

 44 43  0  0  1  0            999 V2000
    5.2953  -12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953  -11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098  -10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2940   -7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 36 41  1  6  0  0  0
 41 37  1  0  0  0  0
 42 17  1  0  0  0  0
 43 19  1  0  0  0  0
 36 44  1  6  0  0  0
M  END

     RDKit          3D

113112  0  0  0  0  0  0  0  0999 V2000
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 40 41  1  0
  9 59  1  0
  8 57  1  0
  8 58  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  5 51  1  0
  5 52  1  0
  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 21 75  1  6
 22 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 41113  1  0
M  END


  Mrv1652310061800322D          

 44 43  0  0  1  0            999 V2000
    5.2953  -12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953  -11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098  -11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098  -10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243  -10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9941   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4217   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4374   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -8.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 32  1  0  0  0  0
 38 34  1  0  0  0  0
 39 37  2  0  0  0  0
 40 33  1  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  6  0  0  0
 41 37  1  0  0  0  0
 42 17  1  0  0  0  0
 43 19  1  0  0  0  0
 36 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0142610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(CO)COCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1

> <INCHI_KEY>
ZDRGKGZHXIWXJD-MEVCPPAWSA-N

> <FORMULA>
C37H72O4

> <MOLECULAR_WEIGHT>
580.979

> <EXACT_MASS>
580.543060798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.21332466202333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.47

> <JCHEM_LOGP>
12.911105051333333

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578910040230948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9829847484029823

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
178.26290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0       9.885 -23.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.124 -12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.885 -22.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.790 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.218 -21.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.456 -12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.218 -19.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.123 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.552 -18.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.789 -12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.552 -17.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.455 -12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.886 -16.623   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.122 -12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.886 -15.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.788 -12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.219 -14.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.454 -12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.219 -12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.886 -12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.121 -12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.552 -12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.787 -12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.218 -12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.453 -12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.885 -12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.120 -12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.551 -12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.786 -12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.217 -12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.452 -12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.884 -12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.118 -12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.883 -14.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.549 -12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.883 -12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.550 -12.773   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.216 -15.083   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.550 -14.313   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.785 -12.773   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.216 -12.003   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      16.553 -15.083   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      16.553 -12.003   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.549 -13.543   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   42                                                  
CONECT   18   16   21                                                       
CONECT   19   17   20   43                                                  
CONECT   20   19   22                                                       
CONECT   21   18   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   37                                                       
CONECT   33   31   40                                                       
CONECT   34   36   38                                                       
CONECT   35   36   40                                                       
CONECT   36   34   35   41   44                                             
CONECT   37   32   39   41                                                  
CONECT   38   34                                                            
CONECT   39   37                                                            
CONECT   40   33   35                                                       
CONECT   41   36   37                                                       
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   36                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Value	Source
1-Hexadecyl-2-(9Z)-octadecenoyl-sn-glycerol	ChEBI
1-O-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycerol	ChEBI
1-O-Palmityl-2-oleoyl diglyceride	ChEBI
DG O-16:0/18:1(omega-9)	ChEBI
DG(O-16:0/18:1)	ChEBI

Chemical Formula

C₃₇H₇₂O₄

Average Mass

580.9790 Da

Monoisotopic Mass

580.54306 Da

IUPAC Name

(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate

Traditional Name

(2S)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(CO)COCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1

InChI Key

ZDRGKGZHXIWXJD-MEVCPPAWSA-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

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1-alkyl,2-acylglycerols

Alternative Parents

Substituents

1-alkyl,2-acylglycerol
Fatty acid ester
Glycerol ether
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-alkyl-2-acyl-sn-glycerol (CHEBI:77185 )
Fatty ethers (C13862 )
1-alkyl,2-acylglycerols (C13862 )
1-alkyl,2-acylglycerols (LMGL02020001 )

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	10.47	ALOGPS
logP	12.91	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	178.26 m³·mol⁻¹	ChemAxon
Polarizability	78.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C13862

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282284

PDB ID

Not Available

ChEBI ID

77185

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate (NP0142610)

MOL for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

3D MOL for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

3D SDF for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

3D-SDF for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

PDB for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

3D PDB for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

SMILES for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

INCHI for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

Structure for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)

3D Structure for NP0142610 ((2s)-1-(hexadecyloxy)-3-hydroxypropan-2-yl (9z)-octadec-9-enoate)