NP-MRD: Showing NP-Card for n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid (NP0291101)

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Record Information

Version

2.0

Created at

2022-09-09 22:04:07 UTC

Updated at

2022-09-09 22:04:07 UTC

NP-MRD ID

NP0291101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid

Description

N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523012D          

 26 25  0  0  0  0            999 V2000
   -0.1841  -12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685  -11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901  -11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591  -12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117  -11.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807  -12.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333  -12.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169  -11.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022  -12.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549  -12.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238  -12.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764  -12.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454  -12.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980  -12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670  -13.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196  -12.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886  -13.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412  -12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248  -12.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102  -13.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628  -12.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -13.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7843  -13.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990  -11.8080    0.0000 O   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
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
    7.9877   -1.0864   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.0248   -2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661    1.2368   -2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    1.1586   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131    0.3159   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    0.4013    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -0.0699    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    0.0182    1.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2073   -0.8113    2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.3987    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -1.7735    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -2.2095    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -2.3478    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -1.2245    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.0867    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    1.0631    1.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.6910    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818    0.1628    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099    1.1248    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    2.2925    0.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5274    0.7378   -0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000    1.6162   -1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5760    1.7913   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1606    0.5319   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028    1.0568   -2.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6520   -0.1479   -2.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136   -1.9745   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -1.5483   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469   -0.7696   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   -0.4377   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248    0.2248   -3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    1.7641   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677    1.9862   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221    2.2085   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.8546   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083   -0.7856   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.5521    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -0.2166    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    1.4460    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.0574    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.6284   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.0746    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -0.2632    3.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -1.0284    3.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -1.7902    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -0.1905    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    0.2826    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -2.5397    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -1.8551   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -1.5855   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -3.2367   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -2.9382    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -3.1286    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.9753    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -1.6875    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    0.2945    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -0.4814    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.4449    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.8740    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    0.0240    3.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    1.6422    3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979   -0.2442    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -0.7224    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8891   -0.2357   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6671    2.6272   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5803    2.1407    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    2.5092   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1952    0.1222    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4763    1.7901   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9420    0.9722   -2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2620   -0.7889   -2.0149 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
  8 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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  1
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
M  END


  Mrv1533004191523012D          

 26 25  0  0  0  0            999 V2000
   -0.1841  -12.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685  -11.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901  -11.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591  -12.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117  -11.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807  -12.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333  -12.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169  -11.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022  -12.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549  -12.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9238  -12.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764  -12.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3454  -12.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980  -12.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670  -13.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196  -12.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886  -13.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9412  -12.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248  -12.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6102  -13.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3628  -12.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317  -13.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7843  -13.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4464  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990  -11.8080    0.0000 O   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
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(C)CCCCCCCCCC(=O)NC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H45NO3/c1-3-4-5-9-12-15-20(2)16-13-10-7-6-8-11-14-17-22(26)23-21(18-24)19-25/h20-21,24-25H,3-19H2,1-2H3,(H,23,26)

> <INCHI_KEY>
UGSNCUBVHQGYKO-UHFFFAOYSA-N

> <FORMULA>
C22H45NO3

> <MOLECULAR_WEIGHT>
371.606

> <EXACT_MASS>
371.339944313

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59477333151557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanamide

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
5.529035702000001

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.748664326392596

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.90406839504956

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2333829253836393

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
109.80789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.344 -22.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.061 -21.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310 -22.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.715 -22.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.964 -22.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.368 -22.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.617 -23.213   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.022 -22.582   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.178 -21.050   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.271 -23.484   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.676 -22.853   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.924 -23.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.329 -23.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.578 -24.024   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.983 -23.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.232 -24.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.637 -23.664   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.885 -24.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.290 -23.934   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.446 -22.402   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      23.539 -24.835   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      24.944 -24.205   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.193 -25.106   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      27.597 -24.475   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.100 -22.673   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.505 -22.042   0.000  0.00  0.00           O+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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-(1,3-Dihydroxypropan-2-yl)-11-methyloctadecanimidate	Generator

Chemical Formula

C₂₂H₄₅NO₃

Average Mass

371.6060 Da

Monoisotopic Mass

371.33994 Da

IUPAC Name

N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanamide

Traditional Name

N-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC(C)CCCCCCCCCC(=O)NC(CO)CO

InChI Identifier

InChI=1S/C22H45NO3/c1-3-4-5-9-12-15-20(2)16-13-10-7-6-8-11-14-17-22(26)23-21(18-24)19-25/h20-21,24-25H,3-19H2,1-2H3,(H,23,26)

InChI Key

UGSNCUBVHQGYKO-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen 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	6.46	ALOGPS
logP	5.53	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-1.2	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	19	ChemAxon
Refractivity	109.81 m³·mol⁻¹	ChemAxon
Polarizability	48.59 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

102413368

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-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid (NP0291101)

MOL for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

3D MOL for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

3D SDF for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

3D-SDF for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

PDB for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

3D PDB for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

SMILES for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

INCHI for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

Structure for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)

3D Structure for NP0291101 (n-(1,3-dihydroxypropan-2-yl)-11-methyloctadecanimidic acid)