NP-MRD: Showing NP-Card for n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid (NP0201911)

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Record Information

Version

2.0

Created at

2022-09-04 21:02:00 UTC

Updated at

2022-09-04 21:02:00 UTC

NP-MRD ID

NP0201911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid

Description

AC1L1DTZ belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid is found in Sarcophyton ehrenbergi. AC1L1DTZ is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
   -7.6232   -0.6383    3.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0187    0.4068    2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4912   -0.0198    1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0058   -0.1260    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -0.5506   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -0.6122    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -1.0278   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -1.0485   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -1.4446   -1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.5103   -2.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.8966   -2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0176   -2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    0.5637   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.6845   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134   -0.1522   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -0.2452   -0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9870   -0.7222   -1.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    0.7631    0.4081 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1641    1.9054   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    2.7170   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    0.1297    1.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    0.1373    2.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258   -0.4692    3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.6876    3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5119   -1.6503    3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3703   -0.7213    4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6666   -0.3647    3.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1105    0.5929    2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4620    1.3434    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8887   -1.0400    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7296    0.7158    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -0.8653    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    0.8848    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    0.2040   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -1.5448   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933   -1.3663    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    0.4112    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -2.0554   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -0.3767   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.0382   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -1.7613    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -2.4798   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -1.3460   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -0.5163   -3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.8544   -3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.3160   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    1.5395   -3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.1223   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    0.5634   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.5377   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    1.1428   -3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    0.3314   -3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949    1.7357   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    0.2591   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717   -1.1918   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -1.2165    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628   -1.6693   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    1.1624    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903    2.5381    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.4828   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737    3.0370   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164   -0.2869    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851   -1.3361    4.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258   -0.7651    3.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    0.2593    4.7042 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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  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
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 18 58  1  1
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
M  END


  Mrv1533004261501422D          

 24 23  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    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  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)

> <INCHI_KEY>
CRJGESKKUOMBCT-UHFFFAOYSA-N

> <FORMULA>
C20H41NO3

> <MOLECULAR_WEIGHT>
343.552

> <EXACT_MASS>
343.308644184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39616099306498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadecan-2-yl)acetamide

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.591440848333335

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.488572827718826

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819924918056127

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4941557651397126

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
100.37319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadecan-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      35.818  12.979   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.152   9.129   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      38.485   8.359   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      38.485  11.439   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.819   9.129   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₄₁NO₃

Average Mass

343.5520 Da

Monoisotopic Mass

343.30864 Da

IUPAC Name

N-(1,3-dihydroxyoctadecan-2-yl)acetamide

Traditional Name

N-(1,3-dihydroxyoctadecan-2-yl)acetamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)C(CO)NC(C)=O

InChI Identifier

InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)

InChI Key

CRJGESKKUOMBCT-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
Sarcophyton ehrenbergi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

Ceramide
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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	5.2	ALOGPS
logP	4.59	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	100.37 m³·mol⁻¹	ChemAxon
Polarizability	44.4 Å³	ChemAxon
Number of Rings	0	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

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

2506

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid (NP0201911)

MOL for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

3D MOL for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

3D SDF for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

3D-SDF for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

PDB for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

3D PDB for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

SMILES for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

INCHI for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

Structure for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)

3D Structure for NP0201911 (n-(1,3-dihydroxyoctadecan-2-yl)ethanimidic acid)