NP-MRD: Showing NP-Card for glyceryl palmitate (NP0191868)

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Record Information

Version

2.0

Created at

2022-09-04 08:57:28 UTC

Updated at

2022-09-04 08:57:28 UTC

NP-MRD ID

NP0191868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glyceryl palmitate

Description

Glycerol-1-monopalmitate, also known as alpha-monopalmitin or glycerol 1-palmitic acid, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. A 1-monoglyceride that has palmitoyl as the acyl group. Glycerol-1-monopalmitate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Glycerol-1-monopalmitate exists in all living organisms, ranging from bacteria to humans. Outside of the human body, Glycerol-1-monopalmitate has been detected, but not quantified in, fats and oils. glyceryl palmitate is found in Acorus calamus, Actaea racemosa, Adenocaulon himalaicum, Asparagus officinalis, Astragalus membranaceus, Camellia sinensis, Chlamydomonas reinhardtii, Dendrobium thyrsiflorum, Euphorbia micractina, Glycine max, Gynura japonica, Inula japonica, Isodon eriocalyx, Lemna aequinoctialis, Morinda citrifolia, Nelumbo nucifera, Nicotiana tabacum, Saussurea parviflora, Sciadopitys verticillata, Senna tora, Sigesbeckia glabrescens, Trachyrhamphus serratus, Trichosanthes tricuspidata and Trigonella foenum-graecum. glyceryl palmitate was first documented in 2004 (PMID: 15357000). This could make glycerol-1-monopalmitate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
   -7.9355    0.7805    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827    1.2509    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266    0.2509   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4729   -1.0648   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710   -1.0166    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -0.4874   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.4725    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020   -1.8259    0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -1.6442    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -1.0289    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.8501   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.3770   -2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -1.0466   -2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    0.0800   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837    0.4346   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    1.6426    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.7803   -0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    1.4946    0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.5714    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    1.9770    1.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4157    3.0245    1.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.0435    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2916    0.5197    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483    1.6588    2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7291    0.0950    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3402    0.3342    2.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572    1.4914    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    2.2129    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785    0.0908   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122    0.7328   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -1.7394   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1669   -1.5248    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482   -2.0210    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -0.3290    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -1.0613   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    0.5903   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.1967    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -0.0781   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -2.5674   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -2.2621    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.9778    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396   -2.6239    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -1.1271    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.0425   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.8626   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6994   -2.1022   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.1553   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877   -0.4972   -2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -1.1385   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   -2.0007   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    1.0560   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    0.0338   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.4033    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.8376    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    3.0398   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    3.2591    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809    1.4139    2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2748    2.8540    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214    0.2516    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1522    1.6210   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247   -0.3771    1.1359 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  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
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
M  END


  Mrv0541 05061305422D          

 23 22  0  0  0  0            999 V2000
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191868

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3

> <INCHI_KEY>
QHZLMUACJMDIAE-UHFFFAOYSA-N

> <FORMULA>
C19H38O4

> <MOLECULAR_WEIGHT>
330.5026

> <EXACT_MASS>
330.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.146157618616414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl hexadecanoate

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.082039879666667

> <ALOGPS_LOGS>
-4.85

> <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>
94.10749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.376  -8.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.713  -8.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.047  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.381  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.716  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.382  -9.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      43.050  -8.566   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      40.383  -7.026   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.382 -10.876   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.715  -8.566   0.000  0.00  0.00           O+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   19                                                       
CONECT   16   18   20                                                       
CONECT   17   18   23                                                       
CONECT   18   16   17   21                                                  
CONECT   19   15   22   23                                                  
CONECT   20   16                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
1-Hexadecanoylglycerol	ChEBI
1-Palmitoylglycerol	ChEBI
2,3-Dihydroxypropyl hexadecanoate	ChEBI
alpha-Monopalmitin	ChEBI
Glycerol 1-monopalmitate	ChEBI
Glycerol 1-palmitate	ChEBI
Glycerol 3-palmitate	ChEBI
Glyceryl palmitate	ChEBI
Hexadecanoic acid, 2,3-dihydroxypropyl ester	ChEBI
Palmitic acid alpha-monoglyceride	ChEBI
Palmitin, 1-mono	ChEBI
2,3-Dihydroxypropyl hexadecanoic acid	Generator
a-Monopalmitin	Generator
Α-monopalmitin	Generator
Glycerol 1-monopalmitic acid	Generator
Glycerol 1-palmitic acid	Generator
Glycerol 3-palmitic acid	Generator
Glyceryl palmitic acid	Generator
Hexadecanoate, 2,3-dihydroxypropyl ester	Generator
Palmitate a-monoglyceride	Generator
Palmitate alpha-monoglyceride	Generator
Palmitate α-monoglyceride	Generator
Palmitic acid a-monoglyceride	Generator
Palmitic acid α-monoglyceride	Generator
Glycerol-1-monopalmitic acid	Generator
Glycerol 1-hexadecanoic acid	Generator
(+-)-2,3-Dihydroxypropyl hexadecanoate	HMDB
(1)-2,3-Dihydroxypropyl palmitate	HMDB
(C16-C22)Trialkyl glyceride	HMDB
(S)-2,3-Dihydroxypropyl palmitate	HMDB
1,2,3-Propanetriol 1-hexandecanoyl ester	HMDB
1-Hexadecanoyl-sn-glycerol	HMDB
1-mono-Palmitin	HMDB
1-Monohexadecanoyl-rac-glycerol	HMDB, MeSH
1-Monohexadecanoylglycerol	HMDB, MeSH
1-Monopalmitin	HMDB, MeSH
1-MONOPALMITOYL-rac-glycerol	HMDB
1-Monopalmitoylglycerol	HMDB
1-O-Hexadecanoylglycerol	HMDB
2,3-Dihydroxypropyl ester(.+/-.)-hexadecanoic acid	HMDB
2,3-Dihydroxypropyl palmitate	HMDB
alpha -Monopalmitin	HMDB
DL-alpha-Palmitin	HMDB
Glycerol 1-monohexadecanoate	HMDB
Glycerol alpha -palmitate	HMDB
Glycerol palmitate	HMDB
Glyceryl monopalmitate	HMDB
Hexadecanoic acid, 2,3-bishydroxy propyl ester	HMDB
Hexadexanoic acid 2,3-dihydroxypropyl ester	HMDB
L-(-)-alpha-Monopalmitin	HMDB
Monopalmitin	HMDB
Palmitic acid alpha -monoglyceride	HMDB
Palmitin, 1-mono- (8ci)	HMDB
Palmitoyl glycerol	HMDB, MeSH
rac-1-Palmitoylglycerol	HMDB
rac-Glycerol 1-palmitate	HMDB
1-Glyceryl hexadecanoate	MeSH
rac-1(3)-Palmitoyl glycerol	MeSH
Palmitoyl glycerol, (+,-)-isomer	MeSH
Palmitoyl glycerol, hexadecanoic-1-(14)C-labeled CPD, (R)-isomer	MeSH

Chemical Formula

C₁₉H₃₈O₄

Average Mass

330.5026 Da

Monoisotopic Mass

330.27701 Da

IUPAC Name

2,3-dihydroxypropyl hexadecanoate

Traditional Name

2,3-dihydroxypropyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3

InChI Key

QHZLMUACJMDIAE-UHFFFAOYSA-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
Acorus calamus	LOTUS Database	35616633
Actaea racemosa	LOTUS Database	35616633
Adenocaulon himalaicum	LOTUS Database	35616633
Asparagus officinalis	LOTUS Database	35616633
Astragalus membranaceus	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Chlamydomonas reinhardtii	LOTUS Database	35616633
Dendrobium thyrsiflorum	LOTUS Database	35616633
Euphorbia micractina	LOTUS Database	35616633
Glycine max	LOTUS Database	35616633
Gynura japonica	LOTUS Database	35616633
Inula japonica	LOTUS Database	35616633
Isodon eriocalyx	LOTUS Database	35616633
Lemna aequinoctialis	LOTUS Database	35616633
Morinda citrifolia	LOTUS Database	35616633
Nelumbo nucifera	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Saussurea parviflora	LOTUS Database	35616633
Sciadopitys verticillata	LOTUS Database	35616633
Senna tora	LOTUS Database	35616633
Sigesbeckia glabrescens	LOTUS Database	35616633
Trachyrhamphus serratus	LOTUS Database	35616633
Trichosanthes tricuspidata	LOTUS Database	35616633
Trigonella foenum-graecum	LOTUS Database	35616633

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

1-monoglyceride (CHEBI:69081 )
Monoacylglycerols (LMGL01010001 )
a monoacylglycerol (CPD-8508 )

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	5.73	ALOGPS
logP	5.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	94.11 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031074

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003076

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-8508

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14900

PDB ID

Not Available

ChEBI ID

69081

Good Scents ID

Not Available

References

General References

Minh CV, Kiem PV, Huong le M, Kim YH: Cytotoxic constituents of Diadema setosum. Arch Pharm Res. 2004 Jul;27(7):734-7. doi: 10.1007/BF02980141. [PubMed:15357000 ]
LOTUS database [Link]

Showing NP-Card for glyceryl palmitate (NP0191868)

MOL for NP0191868 (glyceryl palmitate)

3D MOL for NP0191868 (glyceryl palmitate)

3D SDF for NP0191868 (glyceryl palmitate)

3D-SDF for NP0191868 (glyceryl palmitate)

PDB for NP0191868 (glyceryl palmitate)

3D PDB for NP0191868 (glyceryl palmitate)

SMILES for NP0191868 (glyceryl palmitate)

INCHI for NP0191868 (glyceryl palmitate)

Structure for NP0191868 (glyceryl palmitate)

3D Structure for NP0191868 (glyceryl palmitate)