NP-MRD: Showing NP-Card for 17-Oxogrindelic acid (NP0052033)

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Record Information

Version

1.0

Created at

2022-04-27 23:13:12 UTC

Updated at

2022-04-27 23:13:12 UTC

NP-MRD ID

NP0052033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-Oxogrindelic acid

Description

17-Oxogrindelic acid, also known as 17-oxogrindelate, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 17-Oxogrindelic acid is found in Chrysoma pauciflosculosa. It was first documented in 2022 (PMID: 35472850). Based on a literature review a significant number of articles have been published on 17-Oxogrindelic acid (PMID: 35472837) (PMID: 35472833) (PMID: 35472747) (PMID: 35472733) (PMID: 35472706) (PMID: 35472702).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.4575   -0.5245   -1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    0.4051   -0.5474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2926    1.8285   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    0.1463    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.3926    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.4475    1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -0.7335    0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3433   -2.0775   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3954    0.4114   -0.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7010    0.5795   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.5526   -2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -1.2328   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -2.3509   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -3.1000   -1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -0.7116    0.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881   -1.3555    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -0.5632    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    0.7194    0.4011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4835    1.8839    1.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    1.1065   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    1.3412   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    2.4473    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    0.3006   -0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.6277    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -0.0668   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -1.4810   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -0.6975   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    2.4290   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.8259   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    2.2928   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.8432    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    0.8765    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    0.1408    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    1.4686    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.1170    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -1.3839    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234   -2.1882   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.8196    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -2.4529    0.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.3352    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    1.4934   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.8069   -2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -0.8391   -3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -2.5942   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.1635    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267   -2.4352    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931   -1.0617    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.3863    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    1.7719    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    1.9422    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    2.8013    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.3851   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    2.0451   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.1415    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 24  1  6
 15 12  1  0
 12 13  1  0
 13 14  2  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  2  1  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
 24 18  1  0
  7  9  1  0
  7 15  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 23 54  1  0
 17 47  1  0
 17 48  1  0
 16 45  1  0
 16 46  1  0
 13 44  1  0
 11 43  1  0
 10 41  1  0
 10 42  1  0
  9 40  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 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
  8 37  1  0
  8 38  1  0
  8 39  1  0
M  END


  Mrv1652304282201132D          

 24 26  0  0  1  0            999 V2000
    1.6704    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    1.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.9794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6940    1.4157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8811    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.6554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2824    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199    3.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    2.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    1.0891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9055    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370   -0.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2953    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 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
  7 16  1  6  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
  5 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CC(O)=O)CC[C@@]2(O1)C(C=O)=CC[C@H]1C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1

> <INCHI_KEY>
ATEDUZJBBLDWGB-MVJPYGJCSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.136900234694906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,4aS,5'S,8aS)-2-formyl-5,5,5',8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.4216197679999993

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.654732319298709

> <JCHEM_PKA_STRONGEST_BASIC>
-4.23093030664345

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
92.42789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-oxogrindelic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.118   0.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.243   1.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.893   3.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.420   3.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.295   2.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.645   1.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.178   3.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.527   4.590   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.597   5.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.071   5.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   5.038   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.350   6.538   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.012   1.562   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.382   0.909   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.434   2.033   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.690   3.381   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.672   1.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.498  -0.413   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.086  -1.027   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.736  -1.329   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.859   2.617   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.551   1.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.392   4.704   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.380   3.649   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   22                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   13   16                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15    7                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15                                                            
CONECT   22    5                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
17-Oxogrindelate	Generator

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

2-[(1S,4aS,5'S,8aS)-2-formyl-5,5,5',8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid

Traditional Name

17-oxogrindelic acid

CAS Registry Number

Not Available

SMILES

C[C@@]1(CC(O)=O)CC[C@@]2(O1)C(C=O)=CC[C@H]1C(C)(C)CCC[C@]21C

InChI Identifier

InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1

InChI Key

ATEDUZJBBLDWGB-MVJPYGJCSA-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
Chrysoma pauciflosculosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Grindelane diterpenoid
Tetrahydrofuran
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

diterpenoid (CHEBI:781 )
Farnesenes (C09150 )

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	4.23	ALOGPS
logP	3.42	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.43 m³·mol⁻¹	ChemAxon
Polarizability	37.14 Å³	ChemAxon
Number of Rings	3	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

Not Available

KNApSAcK ID

C00003462

Chemspider ID

390608

KEGG Compound ID

C09150

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hegedus D, Szemeredi N, Spengler G, Szatmari I: Application of partially aromatic ortho-quionone-methides for the synthesis of novel naphthoxazines with improved antibacterial activity. Eur J Med Chem. 2022 Apr 18;237:114391. doi: 10.1016/j.ejmech.2022.114391. [PubMed:35472850 ]
Wang L, Yu Y, Liu G, Lu J: Formation of brominated by-products during the degradation of tetrabromobisphenol S by Co(2+)/peroxymonosulfate oxidation. J Environ Manage. 2022 Apr 23;314:115091. doi: 10.1016/j.jenvman.2022.115091. [PubMed:35472837 ]
Zhai Y, Pang Y: Systemic and ovarian inflammation in women with polycystic ovary syndrome. J Reprod Immunol. 2022 Apr 16;151:103628. doi: 10.1016/j.jri.2022.103628. [PubMed:35472833 ]
Wang Y, Zhuang JL, Lu QQ, Cui CZ, Liu YD, Ni BJ, Li W: Halophilic Martelella sp. AD-3 enhanced phenanthrene degradation in a bioaugmented activated sludge system through syntrophic interaction. Water Res. 2022 Apr 8;218:118432. doi: 10.1016/j.watres.2022.118432. [PubMed:35472747 ]
Liu H, Jin J, Xue H, Guo C, Ren F, He X, Chen J, Hu C: A cleanup method of serum extracts with molecular sieves as SPE sorbents for the analysis of polybrominated diphenyl ethers. J Sep Sci. 2022 Apr 26. doi: 10.1002/jssc.202100889. [PubMed:35472733 ]
Sedgi I, Lerner N, Lerner A, Zeiri O: Mixed-Ligand gold nanoparticles based optical sensor array for the recognition and quantification of seven toxic metals. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Sep 5;277:121241. doi: 10.1016/j.saa.2022.121241. Epub 2022 Apr 16. [PubMed:35472706 ]
Zhou B, Wang H, Hu S, Yan Q, Zhang P: Effects of montmorillonite (MMT) on the crystallization behavior of poly(L-lactic acid) (PLLA) by variable-temperature FTIR coupled with difference spectrometry, PCMW2D and 2DCOS analyses. Spectrochim Acta A Mol Biomol Spectrosc. 2022 Sep 5;277:121289. doi: 10.1016/j.saa.2022.121289. Epub 2022 Apr 21. [PubMed:35472702 ]
Chen Y, Pu Q, Yu F, Ding X, Sun Y, Guo Q, Shi J, Zhang J, Abliz Z: Comprehensive quantitative method for neurotransmitters to study the activity of a sedative-hypnotic candidate using microdialysis and LCxLC-MS/MS. Talanta. 2022 Aug 1;245:123418. doi: 10.1016/j.talanta.2022.123418. Epub 2022 Apr 9. [PubMed:35472683 ]
Du YQ, Sha XY, Cheng J, Wang J, Lin JY, An WT, Pan W, Zhang LJ, Tao XN, Xu YF, Jia YL, Yang Z, Xiao P, Liu M, Sun JP, Yu X: Endogenous Lipid-GPR120 Signaling Modulates Pancreatic Islet Homeostasis to Different Extents. Diabetes. 2022 Jul 1;71(7):1454-1471. doi: 10.2337/db21-0794. [PubMed:35472681 ]
Ampong I: Metabolic and Metabolomics Insights into Dilated Cardiomyopathy. Ann Nutr Metab. 2022;78(3):147-155. doi: 10.1159/000524722. Epub 2022 Apr 26. [PubMed:35472668 ]

Showing NP-Card for 17-Oxogrindelic acid (NP0052033)

MOL for NP0052033 (17-Oxogrindelic acid)

3D MOL for NP0052033 (17-Oxogrindelic acid)

3D SDF for NP0052033 (17-Oxogrindelic acid)

3D-SDF for NP0052033 (17-Oxogrindelic acid)

PDB for NP0052033 (17-Oxogrindelic acid)

3D PDB for NP0052033 (17-Oxogrindelic acid)

SMILES for NP0052033 (17-Oxogrindelic acid)

INCHI for NP0052033 (17-Oxogrindelic acid)

Structure for NP0052033 (17-Oxogrindelic acid)

3D Structure for NP0052033 (17-Oxogrindelic acid)