MiMeDB: Showing metabocard for N-hexacosanoyl-C20-4-hydroxysphinganine (MMDBc0047863)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:46:31 UTC

Update Date

2025-10-07 16:08:07 UTC

Metabolite ID

MMDBc0047863

Metabolite Identification

Common Name

N-hexacosanoyl-C20-4-hydroxysphinganine

Description

N-hexacosanoyl-C20-4-hydroxysphinganine is a sphingolipid, a class of bioactive lipids involved in various cellular processes. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1572012251510062D          

 51 50  0  0  0  0            999 V2000
   -6.2276    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9421    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    2.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.9354    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
  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
 17 18  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 25 51  2  0  0  0  0
M  END


  Mrv1572012251510062D          

 51 50  0  0  0  0            999 V2000
   -6.2276    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9183    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9421    1.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6566    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    2.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    0.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.9354    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
  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
 17 18  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 25 51  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047863

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)

> <INCHI_KEY>
XXCJZFVZHPNILU-UHFFFAOYSA-N

> <FORMULA>
C46H93NO4

> <MOLECULAR_WEIGHT>
724.253

> <EXACT_MASS>
723.710460479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.34968178389192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
15.331289713333335

> <ALOGPS_LOGS>
-7.31

> <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>
-1.0449960787786363

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
221.3866

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-DEC-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-DEC-15         0                                  
HETATM    1  C   UNK     0     -11.625   2.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.291   2.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.958   2.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.624   2.853   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.290   2.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.957   2.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.623   2.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.289   2.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.956   2.083   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.378   2.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.712   2.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.045   2.853   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.379   2.083   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.713   2.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.046   2.083   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.380   2.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.714   2.083   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.047   2.853   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.381   2.083   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.959   2.853   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.292   2.083   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.502   4.381   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.046   0.543   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       9.714  -1.303   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.380  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.046  -1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.713  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.379  -1.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.045  -2.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.712  -1.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.378  -2.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.956  -1.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.289  -2.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.623  -1.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.957  -2.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.290  -1.303   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.624  -2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.958  -1.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.291  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.291  -3.613   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.958  -4.383   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.624  -3.613   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.290  -4.383   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.957  -3.613   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.623  -4.383   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.289  -3.613   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.956  -4.383   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.378  -3.613   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.712  -4.383   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.045  -3.613   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.380  -3.613   0.000  0.00  0.00           O+0
CONECT    1    2   20                                                       
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   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    1   21                                                       
CONECT   21   20                                                            
CONECT   22   16                                                            
CONECT   23   15                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26   51                                                  
CONECT   26   25   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   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

Synonyms

Not Available

Molecular Formula

C₄₆H₉₃NO₄

Average Mass

724.253

Monoisotopic Mass

723.710460479

IUPAC Name

N-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide

Traditional Name

N-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)

InChI Key

XXCJZFVZHPNILU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.5e-05 g/L	ALOGPS
logP	10.13	ALOGPS
logP	15.33	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	221.39 m³·mol⁻¹	ChemAxon
Polarizability	100.35 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-0007002900-14ddf8ae850a8e49dfc7	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08p0-9037803100-5dfc6417a0175aee05a3	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ug0-6679427000-65e823a9dd58a7b88a77	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0033403900-428fb67b9a9c266cc000	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-2055900300-d7ed91ae79f1f1511f5e	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9124000000-024552ee70e1a1f6c29d	2016-09-14	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	199.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	92.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	1118.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1410.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1634.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	513.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (retained)	2025-10-24	5633.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	254.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	235.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1297.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	510.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	221.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	402.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	9.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	700.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	1080.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	790.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	3332.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	3600.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCCCC	standard non polar	2025-10-24	2176.55
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCCCC	standard non polar	2025-10-24	2708.97
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_3	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2185.23
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_4	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	2054.71
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_5	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCCCC	standard non polar	2025-10-24	1524.63
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_6	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	1873.76
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_7	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	-215.294
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_8	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C	standard non polar	2025-10-24	2331.31
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCCCC)[Si](C)(C)C	standard non polar	2025-10-24	1582.55
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_10	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1517.11
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_1	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCCCC	standard polar	2025-10-24	1723.42
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCCCC	standard polar	2025-10-24	1373.81
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_3	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	1924.0
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_4	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1820.99
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_5	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCCCC	standard polar	2025-10-24	1541.68
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_6	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	1526.23
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_7	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	752.696
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_8	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C	standard polar	2025-10-24	1952.51
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_9	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCCCC)[Si](C)(C)C	standard polar	2025-10-24	1725.51
Gas Chromatography	N-hexacosanoyl-C20-4-hydroxysphinganine_TMS_10	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1457.71

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0019538	Phytosphingosine	N-hexacosanoyl-C20-4-hydroxysphinganine	Ceramide synthase subunit LIP1	Synthesis	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

77908621

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for N-hexacosanoyl-C20-4-hydroxysphinganine (MMDBc0047863)

MOL for #<Metabolite:0x00007f9ab102c378>

3D MOL for #<Metabolite:0x00007f9ab102c378>

3D SDF for #<Metabolite:0x00007f9ab102c378>

3D-SDF for #<Metabolite:0x00007f9ab102c378>

PDB for #<Metabolite:0x00007f9ab102c378>

3D PDB for #<Metabolite:0x00007f9ab102c378>

SMILES for #<Metabolite:0x00007f9ab102c378>

INCHI for #<Metabolite:0x00007f9ab102c378>

Structure for #<Metabolite:0x00007f9ab102c378>

3D Structure for #<Metabolite:0x00007f9ab102c378>