NP-MRD: Showing NP-Card for 12-tricosanone (NP0198165)

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Record Information

Version

2.0

Created at

2022-09-04 16:34:04 UTC

Updated at

2022-09-04 16:34:04 UTC

NP-MRD ID

NP0198165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-tricosanone

Description

12-TRICOSANONE, also known as lauron, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 12-tricosanone is found in Mirabilis jalapa. 12-TRICOSANONE is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 70 69  0  0  0  0  0  0  0  0999 V2000
  -10.0844   -1.7480   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0252   -0.2538   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5953    0.2436   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -0.2616   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    0.1958   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.2937   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.1796   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771    1.6584   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    2.1656   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    1.9137    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.5947    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -0.1743    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.8393   -0.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -0.2146   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    0.5725    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.5304    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.8578    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.9335    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -0.1403    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3288   -0.1681    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6924    0.4013   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    0.4230   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755   -0.9502   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1872   -1.8842   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8827   -2.0515    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814   -2.1707   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1318   -2.1714   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5928    0.1939    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487    0.2157   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1147   -0.1517    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5936    1.3439   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2959    0.1217   -2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8135   -1.3687   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438    1.2892   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9020   -0.2932   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215    0.0172    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -1.4116   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.2451    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -0.2693   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    2.1239   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    2.1197    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    3.3044   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    1.8502   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    2.4108    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    2.5390    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.0073    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.8271    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    0.0569   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -1.3048   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    1.6477    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.1489    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.0273   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    1.1963    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -1.4886   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -1.2967    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -2.0074    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630   -0.6293   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110    0.9300    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958   -0.5851    2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446    0.5367    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482   -1.1665    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -0.1014   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3511    1.4670   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3400    0.9172   -1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6323    1.0205    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6295   -1.3771    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8567   -0.8565   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758   -2.2267   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985   -1.4902   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8392   -2.7937   -1.2176 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
M  END


  Mrv1533004241502482D          

 24 23  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
M  END
> <DATABASE_ID>
NP0198165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

> <INCHI_KEY>
VARQGBHBYZTYLJ-UHFFFAOYSA-N

> <FORMULA>
C23H46O

> <MOLECULAR_WEIGHT>
338.62

> <EXACT_MASS>
338.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92364940812829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosan-12-one

> <ALOGPS_LOGP>
9.50

> <JCHEM_LOGP>
9.509587472333333

> <ALOGPS_LOGS>
-7.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909678

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
108.2666

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-tricosanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
Lauron	MeSH

Chemical Formula

C₂₃H₄₆O

Average Mass

338.6200 Da

Monoisotopic Mass

338.35487 Da

IUPAC Name

tricosan-12-one

Traditional Name

12-tricosanone

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChI Key

VARQGBHBYZTYLJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mirabilis jalapa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
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	9.5	ALOGPS
logP	9.51	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	108.27 m³·mol⁻¹	ChemAxon
Polarizability	47.92 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

10888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-tricosanone (NP0198165)

MOL for NP0198165 (12-tricosanone)

3D MOL for NP0198165 (12-tricosanone)

3D SDF for NP0198165 (12-tricosanone)

3D-SDF for NP0198165 (12-tricosanone)

PDB for NP0198165 (12-tricosanone)

3D PDB for NP0198165 (12-tricosanone)

SMILES for NP0198165 (12-tricosanone)

INCHI for NP0198165 (12-tricosanone)

Structure for NP0198165 (12-tricosanone)

3D Structure for NP0198165 (12-tricosanone)