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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:46:31 UTC
Update Date2022-09-01 02:00:23 UTC
Metabolite IDMMDBc0047863
Metabolite Identification
Common NameN-hexacosanoyl-C20-4-hydroxysphinganine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fec7a3b5218>


  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
Download

3D MOL for #<Metabolite:0x00007fec7a3b5218>

Download
3D SDF for #<Metabolite:0x00007fec7a3b5218>

  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

$$$$

Download
3D-SDF for #<Metabolite:0x00007fec7a3b5218>
Download
PDB for #<Metabolite:0x00007fec7a3b5218>
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

Download
3D PDB for #<Metabolite:0x00007fec7a3b5218>
Download
SMILES for #<Metabolite:0x00007fec7a3b5218>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC
Download
INCHI for #<Metabolite:0x00007fec7a3b5218>
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)
Download
SynonymsNot Available
Molecular FormulaC46H93NO4
Average Mass724.253
Monoisotopic Mass723.710460479
IUPAC NameN-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide
Traditional NameN-(1,3,4-trihydroxyicosan-2-yl)hexacosanamide
CAS Registry NumberNot 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 KeyXXCJZFVZHPNILU-UHFFFAOYSA-N