NP-MRD: Showing NP-Card for n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid (NP0194735)

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Record Information

Version

2.0

Created at

2022-09-04 12:27:17 UTC

Updated at

2022-09-04 12:27:18 UTC

NP-MRD ID

NP0194735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid

Description

N-stearoylphytosphingosine, also known as cer(t18:0/18:0) Or N-(octadecanoyl)-phytoceramide, belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Thus, N-stearoylphytosphingosine is considered to be a ceramide lipid molecule. n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid is found in Trypanosoma brucei. N-stearoylphytosphingosine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1572012291519292D          

 44 43  0  0  0  0            999 V2000
   12.3970    1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3970   -1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7346    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7346   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9775    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9775   -1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3151   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5580    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5580   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8955   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1385   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.3278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4604   -0.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3785   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3785    0.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    0.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 33 37  1  6  0  0  0
 37 35  2  0  0  0  0
 38 32  1  0  0  0  0
 34 39  1  1  0  0  0
 35 40  1  4  0  0  0
 36 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  1  0  0  0
 36 44  1  6  0  0  0
M  END


  Mrv1572012291519292D          

 44 43  0  0  0  0            999 V2000
   12.3970    1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3970   -1.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7346    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7346   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9775    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9775   -1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3151    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3151   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5580    1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5580   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8955   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1385    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1385   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190    0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7190   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799    0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.3278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4604   -0.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3785   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3785    0.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    0.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 33 37  1  6  0  0  0
 37 35  2  0  0  0  0
 38 32  1  0  0  0  0
 34 39  1  1  0  0  0
 35 40  1  4  0  0  0
 36 41  1  1  0  0  0
 33 42  1  6  0  0  0
 34 43  1  1  0  0  0
 36 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0194735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1

> <INCHI_KEY>
IEZRNEGTKRQRFV-LFBNJJMOSA-N

> <FORMULA>
C36H73NO4

> <MOLECULAR_WEIGHT>
583.983

> <EXACT_MASS>
583.553959835

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.86918728120804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid

> <ALOGPS_LOGP>
9.24

> <JCHEM_LOGP>
11.705207190333333

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.447358522928397

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.090449998537554

> <JCHEM_PKA_STRONGEST_BASIC>
3.03413668353801

> <JCHEM_POLAR_SURFACE_AREA>
93.28000000000002

> <JCHEM_REFRACTIVITY>
175.89830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-DEC-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-DEC-15         0                                  
HETATM    1  C   UNK     0      23.141   3.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.141  -3.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.905   2.142   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.905  -2.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.491   2.754   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.491  -2.754   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.255   1.836   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.255  -1.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.842   2.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.842  -2.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.605   1.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.605  -1.530   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.192   2.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.192  -2.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.955   1.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.955  -1.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.542   1.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.305   0.918   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.892   1.530   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.542  -1.836   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.656   0.612   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.305  -0.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.242   1.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.892  -1.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.006   0.306   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.656  -0.612   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.593   0.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.242  -1.224   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.356   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.006  -0.306   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.943   0.612   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.766  -2.142   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.943  -0.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.593  -0.918   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.707  -0.306   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.356   0.000   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.707   0.306   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      -3.003  -3.060   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.416  -2.448   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.883  -1.836   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.533   1.530   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      -3.180  -1.530   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.770   0.612   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.120   0.918   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   20                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   16   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   34                                                       
CONECT   31   29   35                                                       
CONECT   32   33   38                                                       
CONECT   33   32   36   37   42                                             
CONECT   34   30   36   39   43                                             
CONECT   35   31   37   40                                                  
CONECT   36   33   34   41   44                                             
CONECT   37   33   35                                                       
CONECT   38   32                                                            
CONECT   39   34                                                            
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   36                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Value	Source
Cer(t18:0/18:0)	ChEBI
N-(Octadecanoyl)-4-hydroxysphinganine	ChEBI
N-(Octadecanoyl)-4R-hydroxysphinganine	ChEBI
N-(Octadecanoyl)-phytoceramide	ChEBI
N-(Stearoyl)-phytoceramide	ChEBI
N-Octadecanoylphytoceramide	ChEBI
N-Octadecanoylphytosphingosine	ChEBI
N-Stearoyl-4-hydroxysphinganine	ChEBI
N-Stearoylphytoceramide	ChEBI
PHC-b 18:0/18:0	ChEBI
N-Stearoylphytosphingosine	ChEBI

Chemical Formula

C₃₆H₇₃NO₄

Average Mass

583.9830 Da

Monoisotopic Mass

583.55396 Da

IUPAC Name

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid

Traditional Name

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCCCCC)[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1

InChI Key

IEZRNEGTKRQRFV-LFBNJJMOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phytoceramide (CHEBI:67035 )
N-acyl-4-hydroxysphinganines (phytoceramides) (LMSP02030006 )

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	9.24	ALOGPS
logP	11.71	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	6.09	ChemAxon
pKa (Strongest Basic)	3.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	93.28 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	175.9 m³·mol⁻¹	ChemAxon
Polarizability	79.87 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

Not Available

PDB ID

Not Available

ChEBI ID

67035

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid (NP0194735)

MOL for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

3D MOL for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

3D SDF for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

3D-SDF for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

PDB for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

3D PDB for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

SMILES for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

INCHI for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

Structure for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)

3D Structure for NP0194735 (n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]octadecanimidic acid)