NP-MRD: Showing NP-Card for 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al (NP0087617)

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Record Information

Version

2.0

Created at

2022-05-11 16:54:55 UTC

Updated at

2022-05-11 16:54:55 UTC

NP-MRD ID

NP0087617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al

Description

DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0) Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position. DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0) Participates in a number of enzymatic reactions. In particular, DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0) Can be biosynthesized from PA(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)); which is mediated by the enzyme phosphatidate phosphatase. In addition, DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0) And clupanodonoyl-CoA can be converted into TG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)); which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0) Is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway. Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Phosphatidic acid is then de-phosphorylated to form diacylglycerol. The docosapentaenoic acid moiety is derived from animal fats and brain, while the palmitoleic acid moiety is derived from animal fats and vegetable oils. DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0), In particular, consists of one chain of docosapentaenoic acid at the C-1 position and one chain of palmitoleic acid at the C-2 position. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0) Is a diglyceride, or a diacylglycerol (DAG). Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.7427   -9.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150   -7.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095   -8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3291   -8.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   -9.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716   -8.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -7.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8612   -7.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552   -9.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4419   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653   -5.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450   -8.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2184   -8.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0246   -7.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7144   -7.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4362   -6.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2408   -6.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460   -5.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878   -7.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5980   -7.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6674   -6.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280   -5.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -5.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -6.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0600   -4.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
  6 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23  4  1  6  0  0  0
 19  3  1  6  0  0  0
 18  2  1  1  0  0  0
 16  1  1  1  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.1149   -2.1195    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0794   -0.4634    1.6159 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2833    0.6843    0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4552    1.1753   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    0.7690   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    0.5331   -0.7029 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2693   -1.3831   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4363   -1.3741    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 24  1  0
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  3  2  1  0
  2  1  1  6
 16 17  1  6
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 11 26  1  0
  2  8  1  0
 26 58  1  1
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 13 45  1  1
 14 46  1  0
 12 44  1  1
 11 43  1  6
 10 41  1  0
 10 42  1  0
  9 39  1  0
  9 40  1  0
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  5 34  1  6
  6 35  1  0
  4 32  1  0
  4 33  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 17 49  1  0
M  END


  Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.7427   -9.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150   -7.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095   -8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3291   -8.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   -9.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716   -8.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -7.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8612   -7.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552   -9.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4419   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653   -5.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450   -8.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2184   -8.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0246   -7.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7144   -7.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4362   -6.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2408   -6.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460   -5.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878   -7.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5980   -7.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6674   -6.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280   -5.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -5.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -6.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0600   -4.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
  6 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
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 10 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23  4  1  6  0  0  0
 19  3  1  6  0  0  0
 18  2  1  1  0  0  0
 16  1  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0087617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16?,17?,19-,20+,21?/m1/s1

> <INCHI_KEY>
YWTDWORQGPLRLL-SXWUTGHTSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01219890863388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.8940014376666665

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.917982224952237

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820478141986094

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569557732232616

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.99319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  H   UNK     0      23.786 -17.626   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      26.161 -13.229   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      27.831 -15.307   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0      24.881 -15.493   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      23.429 -13.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.979 -17.027   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.267 -16.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.956 -14.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.789 -12.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.853 -14.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.141 -14.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.316 -17.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.004 -11.570   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.692  -9.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.562 -10.734   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.604 -16.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.941 -16.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.179 -14.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.467 -13.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.814 -11.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.716 -12.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.206 -10.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.804 -13.952   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.516 -14.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.379 -12.263   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      31.786 -10.893   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.329  -9.811   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.653 -17.331   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      23.341 -11.722   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.112  -9.131   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   16    7                                                       
CONECT    7    6   18                                                       
CONECT    8   19    9                                                       
CONECT    9    8   20                                                       
CONECT   10   11   17                                                       
CONECT   11   10   24                                                       
CONECT   12   17   16                                                       
CONECT   13   25   21                                                       
CONECT   14   22   26                                                       
CONECT   15   25   27                                                       
CONECT   16    6   12   24    1                                             
CONECT   17   10   12   28                                                  
CONECT   18    7   19   23    2                                             
CONECT   19    8   18   25    3                                             
CONECT   20    9   22   25                                                  
CONECT   21   13   29   23                                                  
CONECT   22   14   20   30                                                  
CONECT   23   18   21   24    4                                             
CONECT   24    5   11   16   23                                             
CONECT   25   13   15   19   20                                             
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al	HMDB

Chemical Formula

C₂₁H₃₂O₅

Average Mass

364.4758 Da

Monoisotopic Mass

364.22497 Da

IUPAC Name

(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

Traditional Name

(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)C=O

InChI Identifier

InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3/t12-,13-,14+,15+,16?,17?,19-,20+,21?/m1/s1

InChI Key

YWTDWORQGPLRLL-SXWUTGHTSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.69	ALOGPS
logP	0.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.99 m³·mol⁻¹	ChemAxon
Polarizability	40.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

FDB024901

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al (NP0087617)

MOL for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

3D MOL for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

3D SDF for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

3D-SDF for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

PDB for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

3D PDB for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

SMILES for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

INCHI for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

Structure for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)

3D Structure for NP0087617 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)