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Showing NP-Card for Ceramide (t18:0/16:0) (NP0334780)

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Record Information
Version2.0
Created at2024-09-10 19:55:51 UTC
Updated at2024-09-10 19:55:52 UTC
NP-MRD IDNP0334780
Secondary Accession NumbersNone
Natural Product Identification
Common NameCeramide (t18:0/16:0)
DescriptionCer(t18:0/16:0), Also known as ceramide, belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Ceramide (t18:0/16:0) was first documented in 1997 (PMID: 9034165). Cer(t18:0/16:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334780 (Ceramide (t18:0/16:0))


  Mrv1652303262014162D          

 41 40  0  0  1  0            999 V2000
   18.0601  -15.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3850  -15.4345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7099  -14.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7352  -15.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682  -16.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9728  -16.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1437  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1437  -17.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2423  -14.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2839  -14.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9941  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7085  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4230  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8519  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5665  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2809  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186  -14.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932  -15.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4293  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7148  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0003  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2858  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8568  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9914  -16.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  1  0  0  0
  8  7  2  0  0  0  0
  5  7  1  0  0  0  0
  9  3  1  6  0  0  0
  3 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
  3 23  1  0  0  0  0
 24 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26  7  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 23  1  6  0  0  0
M  END
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3D MOL for NP0334780 (Ceramide (t18:0/16:0))

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3D SDF for NP0334780 (Ceramide (t18:0/16:0))

  Mrv1652303262014162D          

 41 40  0  0  1  0            999 V2000
   18.0601  -15.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3850  -15.4345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7099  -14.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7352  -15.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682  -16.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9728  -16.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1437  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1437  -17.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2423  -14.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2839  -14.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4217  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1361  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5651  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2796  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9941  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7085  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4230  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8519  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5665  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2809  -14.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954  -15.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186  -14.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932  -15.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4293  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7148  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0003  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2858  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8568  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4279  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7134  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5700  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410  -16.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266  -16.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9914  -16.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  1  0  0  0
  8  7  2  0  0  0  0
  5  7  1  0  0  0  0
  9  3  1  6  0  0  0
  3 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
  3 23  1  0  0  0  0
 24 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26  7  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334780

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(C(O)CCCCCCCCCCCCCC)[C@]([H])(CO)NC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32?,34-/m0/s1

> <INCHI_KEY>
IVBULNXGVIHEKN-AUOMWKRBSA-N

> <FORMULA>
C34H69NO4

> <MOLECULAR_WEIGHT>
555.916

> <EXACT_MASS>
555.522659701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.92578889180066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
9.996465733333334

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.441356048878095

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0449960787786359

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
166.1746

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334780 (Ceramide (t18:0/16:0))
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PDB for NP0334780 (Ceramide (t18:0/16:0))
HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0      33.712 -28.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.452 -28.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.192 -27.955   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.972 -28.811   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      31.674 -30.318   0.000  0.00  0.00           N+0
HETATM    6  H   UNK     0      33.549 -30.322   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      30.135 -31.036   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      30.135 -32.576   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0      30.319 -26.749   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      32.263 -26.591   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.854 -28.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.187 -27.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.521 -28.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.855 -27.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.189 -28.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.522 -27.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.856 -28.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.190 -27.955   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.523 -28.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.857 -27.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.191 -28.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.524 -27.955   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.858 -28.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.541 -27.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.187 -28.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.801 -30.266   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.468 -31.036   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.134 -30.266   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.800 -31.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.466 -30.266   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.133 -31.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.799 -30.266   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.465 -31.036   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.132 -30.266   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.798 -31.036   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.464 -30.266   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.131 -31.036   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.797 -30.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.463 -31.036   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.130 -30.266   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      29.851 -29.953   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5    6                                             
CONECT    3    2    9   10   23                                             
CONECT    4    1                                                            
CONECT    5    2    7                                                       
CONECT    6    2                                                            
CONECT    7    8    5   26                                                  
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    3                                                            
CONECT   11   12   24                                                       
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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    3   41                                                  
CONECT   24   11   25                                                       
CONECT   25   24                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   23                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

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3D PDB for NP0334780 (Ceramide (t18:0/16:0))
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SMILES for NP0334780 (Ceramide (t18:0/16:0))
[H][C@@](O)(C(O)CCCCCCCCCCCCCC)[C@]([H])(CO)NC(=O)CCCCCCCCCCCCCCC
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INCHI for NP0334780 (Ceramide (t18:0/16:0))
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32?,34-/m0/s1
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Synonyms
ValueSource
Ceramide (t18:0/16:0)HMDB
CeramideHMDB
N-(Hexadecanoyl)-4R-hydroxy-sphinganineHMDB
Ceramide(t18:0/16:0)HMDB
N-(Hexadecanoyl)-4R-hydroxy-dihydrosphingosineHMDB
N-(Hexadecanoyl)-4R-hydroxy-D-erythro-sphinganineHMDB
N-[(2S,3S)-1,3,4-Trihydroxyoctadecan-2-yl]hexadecanimidateHMDB
Chemical FormulaC34H69NO4
Average Mass555.9160 Da
Monoisotopic Mass555.52266 Da
IUPAC NameN-[(2S,3S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
Traditional NameN-[(2S,3S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(C(O)CCCCCCCCCCCCCC)[C@]([H])(CO)NC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32?,34-/m0/s1
InChI KeyIVBULNXGVIHEKN-AUOMWKRBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassCeramides  
Direct ParentPhytoceramides  
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.76ALOGPS
logP10ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)13.26ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area89.79 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity166.17 m³·mol⁻¹ChemAxon
Polarizability74.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0010697  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027847  
KNApSAcK IDNot Available
Chemspider ID24765759  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480650  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165  ]