NP-MRD: Showing NP-Card for 1-stearoyl-sn-glycerol (NP0182783)

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Record Information

Version

2.0

Created at

2022-09-03 21:34:36 UTC

Updated at

2022-09-03 21:34:36 UTC

NP-MRD ID

NP0182783

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-stearoyl-sn-glycerol

Description

MG(18:0/0:0/0:0), Also known as (S)-1-monostearin or 1-stearoyl-glycerol, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. MG(18:0/0:0/0:0 Is used as a food additive (EAFUS: Everything Added to Food in the United States). Normally the 1/3-isomers are not distinguished from each other and are termed 'alpha-monoacylglycerols', while the 2-isomers are beta-monoacylglycerols. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. Mono- and diglycerides are commonly added to commercial food products in small quantities. MG(18:0/0:0/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). MG(18:0/0:0/0:0) Is a monoacylglyceride. MG(18:0/0:0/0:0) Exists in all living organisms, ranging from bacteria to humans. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. MG(18:0/0:0/0:0), In particular, consists of one chain of stearic acid at the C-1 position. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. 1-stearoyl-sn-glycerol is found in Hyoscyamus niger. Monoacylglycerols are broken down by monoacylglycerol lipase.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
   -7.1860    2.1042    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0758    1.4333   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6245    1.4633   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5671    0.8169   -2.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9943   -0.6049   -2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642   -1.5416   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8408   -1.8995   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.9989   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -0.2596   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -1.1916    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.3884    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.5128    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.2881    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -1.2783    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -2.0247    1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -1.0990    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.3440    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    0.5657    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9048    1.3045    2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    0.6034    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    1.3910   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1247    1.1628    0.1933 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3307    1.3481    1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6371   -0.1793   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879   -0.2820   -1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667    2.1962    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521    3.1341    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8482    1.5488    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6786    1.9498   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4557    0.4070   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    0.8649   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551    2.5026   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    0.9012   -2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3033    1.3499   -2.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494   -1.0430   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0835   -0.6879   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494   -1.1281   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7553   -2.5286   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -2.4679   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -2.7648   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -1.7002   -2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672   -0.3383   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    0.2361   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    0.5569   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -1.8197    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.8766   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    0.2425    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -1.0546    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    1.2658    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    1.0499    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -0.8418   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    0.4208    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.0535    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.7577    2.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -2.5256    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -2.8011    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.4136   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -1.7634    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243   -1.0190    2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.3095    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    1.1567   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929    2.4881   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7845    1.9256   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0110    0.7648    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338   -0.1664   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691   -1.0272    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -0.8929   -2.0642 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
M  END


  Mrv1652309272007302D          

 25 24  0  0  0  0            999 V2000
 9996.1192 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4046 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6899 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9750 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2604 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5436 9998.7576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.8289 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.1142 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.5436 9997.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6899 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8339 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5487 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2635 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9781 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6936 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4070 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.1226 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8360 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5515 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2670 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9805 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6959 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.4135 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.1269 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.8425 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  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
  6  9  1  1  0  0  0
  7  8  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182783

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O4/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/h20,22-23H,2-19H2,1H3/t20-/m0/s1

> <INCHI_KEY>
VBICKXHEKHSIBG-FQEVSTJZSA-N

> <FORMULA>
C21H42O4

> <MOLECULAR_WEIGHT>
358.5558

> <EXACT_MASS>
358.308309832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.48062423641234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
5.971177209666667

> <ALOGPS_LOGS>
-5.52

> <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>
103.30949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8659.4228665.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8658.0898664.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8656.7558665.117   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8655.4208664.348   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8654.0868665.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8652.7488664.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8651.4148665.117   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8650.0808664.348   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8652.7488662.807   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8656.7558666.656   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8660.7578664.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8662.0918665.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.4258664.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.7598665.117   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.0958664.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.4268665.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.7628664.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.0948665.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8671.4298664.348   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8672.7658665.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8674.0978664.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8675.4328665.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8676.7728664.348   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8678.1048665.117   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8679.4398664.348   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    3                                                            
CONECT   11    1   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   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2,3-Dihydroxypropyl octadecanoate	HMDB
(S)-(+)-1-O-Stearoylglycerol	HMDB
(S)-1-Monostearin	HMDB
1-Octadecanoyl-sn-glycerol	HMDB
MG (18:0/0:0/0:0)	HMDB
sn-1-Octadecanoyl-monoglyceride	HMDB
(2S)-2,3-Dihydroxypropyl octadecanoic acid	HMDB
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
1-Octadecanoyl-rac-glycerol	HMDB
1-Stearoyl-glycerol	HMDB
a-Monoacylglycerol	HMDB
alpha-Monoacylglycerol	HMDB
MAG(18:0)	HMDB
MAG(18:0/0:0)	HMDB
MG(18:0)	HMDB
MG(18:0/0:0)	HMDB
Glycerol 1-octadecanoate	HMDB
1-Octadecanoylglycerol	HMDB
Glyceryl monostearate	HMDB
Glycerol 1-octadecanoic acid	HMDB
Glyceryl monostearic acid	HMDB
(1)-2,3-Dihydroxypropyl stearate	HMDB
1,2,3-Propanetriol 1-octadecanoyl ester	HMDB
1,2,3-Propanetriol monooctadecanoate	HMDB
1,2,3-Propanetriol, homopolymer, isooctadecanoate	HMDB
1-Glyceryl stearate	HMDB
1-mono-Stearin	HMDB
1-Monooctadecanoyl-rac-glycerol	HMDB
1-Monostearin	HMDB
1-Monostearoylglycerol	HMDB
1-O-Octadecanoylglycerol	HMDB
1-O-Stearoylglycerol	HMDB
1-Stearoyl-rac-glycerol	HMDB
2,3-Dihydroxypropyl stearate	HMDB
3-Stearoyloxy-1,2-propanediol	HMDB
a-Monostearin	HMDB
alpha-Monostearin	HMDB
Cefatin	HMDB
Dermagine	HMDB
FEMA 2527	HMDB
Glycerin 1-monostearate	HMDB
Glycerin 1-stearate	HMDB
Glycerol 1-monostearate	HMDB
Glycerol 1-stearate	HMDB
Glycerol alpha -monostearate	HMDB
Glycerol alpha -sterate	HMDB
Glycerol alpha-monostearate	HMDB
Glyceryl 1-monostearate	HMDB
Glyceryl-1-monostearate	HMDB
Octadecanoic acid 2,3-dihydroxypropyl ester	HMDB
Octadecanoic acid, 2,3-dihydroxypropyl ester	HMDB
Octadecanoic acid, ester with 1,2,3-propanetriol	HMDB
Stearic acid 1-monoglyceride	HMDB
Stearic acid alpha -monoglyceride	HMDB
Stearic acid alpha-monoglyceride	HMDB
1-Stearoylglycerol	HMDB
(±)-2,3-dihydroxypropyl octadecanoate	HMDB
1-Monooctadecanoylglycerol	HMDB
1-O-Octadecanoyl-sn-glycerol	HMDB
1-Monostearoyl-rac-glycerol	HMDB
2,3-Dihydroxypropyl octadecanoate	HMDB
Glycerol α-monostearate	HMDB
Glyceryl 1-octadecanoate	HMDB
Stearic acid α-monoglyceride	HMDB
Α-monostearin	HMDB
1-GMS	PhytoBank
Octadecanoic acid-2,3-dihydroxypropyl ester	PhytoBank
Glycerol monostearate	PhytoBank
GMS	PhytoBank

Chemical Formula

C₂₁H₄₂O₄

Average Mass

358.5558 Da

Monoisotopic Mass

358.30831 Da

IUPAC Name

(2S)-2,3-dihydroxypropyl octadecanoate

Traditional Name

(2S)-2,3-dihydroxypropyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO

InChI Identifier

InChI=1S/C21H42O4/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/h20,22-23H,2-19H2,1H3/t20-/m0/s1

InChI Key

VBICKXHEKHSIBG-FQEVSTJZSA-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
Hyoscyamus niger	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-acyl-sn-glycerol (CHEBI:75550 )
1-monostearoylglycerol (CHEBI:75550 )

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	6.73	ALOGPS
logP	5.97	ChemAxon
logS	-5.5	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	20	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	46.48 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

HMDB0011131

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027910

KNApSAcK ID

Not Available

Chemspider ID

10381543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15560610

PDB ID

Not Available

ChEBI ID

75550

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-stearoyl-sn-glycerol (NP0182783)

MOL for NP0182783 (1-stearoyl-sn-glycerol)

3D MOL for NP0182783 (1-stearoyl-sn-glycerol)

3D SDF for NP0182783 (1-stearoyl-sn-glycerol)

3D-SDF for NP0182783 (1-stearoyl-sn-glycerol)

PDB for NP0182783 (1-stearoyl-sn-glycerol)

3D PDB for NP0182783 (1-stearoyl-sn-glycerol)

SMILES for NP0182783 (1-stearoyl-sn-glycerol)

INCHI for NP0182783 (1-stearoyl-sn-glycerol)

Structure for NP0182783 (1-stearoyl-sn-glycerol)

3D Structure for NP0182783 (1-stearoyl-sn-glycerol)