NP-MRD: Showing NP-Card for 1-oleoyl-sn-glycerol (NP0233171)

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Record Information

Version

2.0

Created at

2022-09-06 14:40:27 UTC

Updated at

2022-09-06 14:40:27 UTC

NP-MRD ID

NP0233171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-oleoyl-sn-glycerol

Description

MG(18:1(9Z)/0:0/0:0), Also known as 1-monoolein or mag(18:1/0:0), Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. A 1-acyl-sn-glycerol in which the acyl group is specified as oleoyl. MG(18:1(9Z)/0:0/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-oleoyl-sn-glycerol is found in Melia azedarach. MG(18:1(9Z)/0:0/0:0) Exists in all eukaryotes, ranging from yeast to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241201452D          

 26 25  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1006   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1019   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9598   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.0854    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
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   -7.3556    2.3499   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0732    1.2357   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2361    0.3593    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -0.9596    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -1.9592   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -2.6278   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -2.4723    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -2.0284   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -1.8852    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9207   -0.8513    2.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2200    1.2252    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    1.6107    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4821    1.3999   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6455    0.5309   -0.9636 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3555   -0.8198   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899    0.8336   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    2.1609   -1.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0042    3.0869    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186    1.5646   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4002    1.5138    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443    3.2709   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    2.5879   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1909    1.4862   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9874    1.1455   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6302   -0.8201   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7790   -0.3668   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   -1.0791    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672    0.7305    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2012   -0.3365   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662    1.3636   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.6608   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    1.1744    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.9059    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801   -1.2056    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.1293   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -3.3653   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -3.5310    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.8110    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -1.0126   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -2.7355   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -2.8986    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -1.5661    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -1.1379    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.0923    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.0548    3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.8390    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -0.4401    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -1.1728    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    1.6665    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    0.9087    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668    1.0998   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    2.4612   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9149    0.6416    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494   -1.3470   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    0.2198   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234    0.5107   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1687    2.5313   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 22 24  1  0
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 10  9  2  0
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  7  6  1  0
  6  5  1  0
  5  4  1  0
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  3  2  1  0
  2  1  1  0
 22 61  1  1
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  9 43  1  0
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  4 33  1  0
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  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv0541 02241201452D          

 26 25  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1006   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1019   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8164   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2453   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9598   -7.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.0854    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233171

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/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/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1

> <INCHI_KEY>
RZRNAYUHWVFMIP-QJRAZLAKSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.79159341886248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
5.609255553000001

> <ALOGPS_LOGS>
-5.37

> <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>
104.42609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      41.840 -12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.579 -13.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.319 -12.942   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.100 -13.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.059 -13.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.727 -14.733   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.546 -14.789   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      14.053 -12.899   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.386 -13.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.720 -12.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.054 -13.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.387 -12.899   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.721 -13.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.055 -12.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.388 -13.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.722 -12.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.056 -12.900   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.389 -13.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.723 -12.900   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.057 -13.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.391 -12.900   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.724 -13.670   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.058 -12.900   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.392 -13.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.725 -12.900   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      36.725 -11.359   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   25                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    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                                                       
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   26    5                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
1-(9Z-Octadecenoyl)-sn-glycerol	ChEBI
1-Monoolein	ChEBI
MAG(18:1)	ChEBI
MAG(18:1/0:0)	ChEBI
MAG(18:1omega9/0:0)	ChEBI
MG(18:1(Omega-9)/0:0/0:0)	ChEBI
MG(18:1)	ChEBI
MG(18:1/0:0)	ChEBI
MG(18:1Omega9/0:0)	ChEBI
sn-1-Monooleoylglycerol	ChEBI
1-(9Z)-Octadecenoyl-sn-glycerol	HMDB
Glyceryl monooleate	HMDB
Monolein	HMDB
Monoolein	HMDB
1-Oleoyl monoglyceride	HMDB
Glycerol monooleate	HMDB
Glycerylmonooleate	HMDB
mono-Oleoylglycerol	HMDB
1-Oleoyl-2-glycerol	HMDB
Monoelaidin	HMDB
Myverol 18-99	HMDB
sn-1-O-(cis-9)Octadecenylglycerol	HMDB
Oleic acid monoglyceride	HMDB
1-(9Z)-Octadecenoylglycerol	HMDB
1-(9Z-Octadecenoyl)-rac-glycerol	HMDB
1-Monooleoyl-rac-glycerol	HMDB
1-Monooleoylglycerol	HMDB
1-Oleoyl-rac-glycerol	HMDB
2,3-Dihydroxypropyl oleate	HMDB
MG (18:1/0:0/0:0)	HMDB
2,3-Dihydroxypropyl oleic acid	HMDB
1-(9Z-Octadecenoyl)-glycerol	HMDB
1-Glyceryl oleate	HMDB
1-mono(cis-9-Octacenoyl)glycerol	HMDB
1-Oleoylglycerol	HMDB
1-Oleylglycerol	HMDB
2,3-Dihydroxypropyl octadec-9-enoate	HMDB
Glycerin 1-monooleate	HMDB
Glycerol 1-(9Z-octadecenoate)	HMDB
Glycerol 1-monooleate	HMDB
Glycerol 1-oleate	HMDB
Glycerol alpha-cis-9-octadecenate	HMDB
Glycerol alpha-monooleate	HMDB
Glycerol α-cis-9-octadecenate	HMDB
Glycerol α-monooleate	HMDB
Monooleoylglycerol	HMDB
alpha-Glyceryl monooloeate	HMDB
alpha-Monoolein	HMDB
rac-1-Monoolein	HMDB
rac-1-Monooleoylglycerol	HMDB
Α-glyceryl monooloeate	HMDB
Α-monoolein	HMDB
MG(18:1(9Z)/0:0/0:0)	ChEBI

Chemical Formula

C₂₁H₄₀O₄

Average Mass

356.5399 Da

Monoisotopic Mass

356.29266 Da

IUPAC Name

(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

Traditional Name

(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H40O4/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/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1

InChI Key

RZRNAYUHWVFMIP-QJRAZLAKSA-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
Melia azedarach	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:75757 )
monooleoylglycerol (CHEBI:75757 )

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	6.32	ALOGPS
logP	5.61	ChemAxon
logS	-5.4	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	19	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	44.79 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

HMDB0011567

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028280

KNApSAcK ID

Not Available

Chemspider ID

23010051

KEGG Compound ID

Not Available

BioCyc ID

CPD-11690

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12178130

PDB ID

Not Available

ChEBI ID

75757

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-oleoyl-sn-glycerol (NP0233171)

MOL for NP0233171 (1-oleoyl-sn-glycerol)

3D MOL for NP0233171 (1-oleoyl-sn-glycerol)

3D SDF for NP0233171 (1-oleoyl-sn-glycerol)

3D-SDF for NP0233171 (1-oleoyl-sn-glycerol)

PDB for NP0233171 (1-oleoyl-sn-glycerol)

3D PDB for NP0233171 (1-oleoyl-sn-glycerol)

SMILES for NP0233171 (1-oleoyl-sn-glycerol)

INCHI for NP0233171 (1-oleoyl-sn-glycerol)

Structure for NP0233171 (1-oleoyl-sn-glycerol)

3D Structure for NP0233171 (1-oleoyl-sn-glycerol)