Showing metabocard for Cer 20:0;3/26:0;1 (MMDBc0033221)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:39:39 UTC
Update Date2022-08-31 22:29:58 UTC
Metabolite IDMMDBc0033221
Metabolite Identification
Common NameCer 20:0;3/26:0;1
Description

Cer 20:0;3/26:0;1 is a ceramide. Ceramides are composed of a sphingosine and a fatty acid. Ceramides are found in high concentrations within the cell membrane of cells. Caramides are known to promote transport of secretory vesicles from the ER to the Golgi apparatus. Sphingolipids like ceramide play import roles in lipid rafts which in yeast are responsible for delivering and sorting membrane bound proteins. Lipid rafts also play roles in membrane fusion during mating.[PMID: 16730802 ]

↵↵

There are three major pathways of ceramide generation. The sphingomyelinase pathway uses an enzyme to breakdown IPC, MIPC and M(IP)2C in the cell membrane and release ceramide. The de novo pathway creates ceramide from less complex molecules. Ceramide generation can also occur through breakdown of complex sphingolipids that are ultimately broken down into sphingosine, which is then reused by reacylation to form ceramide. This latter pathway is termed the Salvage pathway.[Wikipedia, PMID: 16730802 ]

Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92580b0f08>


  Mrv0541 02241222552D          

 52 51  0  0  1  0            999 V2000
   36.7046   15.4164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.7046   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   15.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.9901   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2756   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5612   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8467   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1322   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4177   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9888   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2743   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5599   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8454   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1309   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4164   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7020   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5586   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4190   15.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.4190   14.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   13.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   15.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8493   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5637   15.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   44.5637   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2782   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9927   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7072   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4216   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1361   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8506   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5650   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2795   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9940   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7085   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4229   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1374   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8519   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5663   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2808   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9953   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7098   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  1  0  0  0
 34 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92580b0f08>

Download
3D SDF for #<Metabolite:0x00007f92580b0f08>

  Mrv0541 02241222552D          

 52 51  0  0  1  0            999 V2000
   36.7046   15.4164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.7046   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   15.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.9901   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2756   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5612   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8467   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1322   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4177   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9888   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2743   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5599   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8454   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1309   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4164   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7020   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5586   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4190   15.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.4190   14.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   13.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   15.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8493   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5637   15.0039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   44.5637   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2782   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9927   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7072   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4216   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1361   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8506   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5650   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2795   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9940   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7085   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4229   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1374   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8519   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5663   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2808   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9953   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7098   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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  1  0  0  0
 34 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033221

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-42(49)38-34-30-28-32-36-40-45(51)47-43(41-48)46(52)44(50)39-35-31-27-25-23-21-18-16-14-12-10-8-6-4-2/h42-44,46,48-50,52H,3-41H2,1-2H3,(H,47,51)/t42-,43+,44-,46+/m1/s1

> <INCHI_KEY>
PHSFNVKCRVZOMR-DEVDZBFCSA-N

> <FORMULA>
C46H93NO5

> <MOLECULAR_WEIGHT>
740.2343

> <EXACT_MASS>
739.705375091

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
100.58337103906975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanamide

> <ALOGPS_LOGP>
9.58

> <JCHEM_LOGP>
13.944571186333338

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.385631960970802

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.209740656153702

> <JCHEM_PKA_STRONGEST_BASIC>
0.050485364092658136

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
223.0561

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92580b0f08>
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PDB for #<Metabolite:0x00007f92580b0f08>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      68.515  28.777   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      68.515  30.317   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      67.182  28.007   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      67.182  26.467   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      65.848  28.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      64.514  28.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      63.181  28.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      61.847  28.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      60.513  28.777   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      59.179  28.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      57.846  28.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      56.512  28.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      55.178  28.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      53.845  28.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.511  28.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      51.177  28.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.844  28.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.510  28.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      47.176  28.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.843  28.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      69.849  28.007   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      69.849  26.467   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      71.183  25.697   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      71.183  28.777   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      72.516  28.007   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      72.516  26.467   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      73.850  28.777   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      75.184  28.007   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      76.517  28.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      77.851  28.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      79.185  28.777   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      80.518  28.007   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      81.852  28.777   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      83.186  28.007   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      83.186  26.467   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      84.519  28.777   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      85.853  28.007   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      87.187  28.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      88.520  28.007   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      89.854  28.777   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      91.188  28.007   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      92.521  28.777   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      93.855  28.007   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      95.189  28.777   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      96.523  28.007   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      97.856  28.777   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      99.190  28.007   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     100.524  28.777   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     101.857  28.007   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     103.191  28.777   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     104.525  28.007   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     105.858  28.777   0.000  0.00  0.00           C+0
CONECT    1    2    3   21                                                  
CONECT    2    1                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    1   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

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3D PDB for #<Metabolite:0x00007f92580b0f08>
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SMILES for #<Metabolite:0x00007f92580b0f08>
CCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007f92580b0f08>
InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-42(49)38-34-30-28-32-36-40-45(51)47-43(41-48)46(52)44(50)39-35-31-27-25-23-21-18-16-14-12-10-8-6-4-2/h42-44,46,48-50,52H,3-41H2,1-2H3,(H,47,51)/t42-,43+,44-,46+/m1/s1
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SynonymsNot Available
Molecular FormulaC46H93NO5
Average Mass740.2343
Monoisotopic Mass739.705375091
IUPAC Name(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanamide
Traditional Name(9R)-9-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]hexacosanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC[C@@H](O)CCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-42(49)38-34-30-28-32-36-40-45(51)47-43(41-48)46(52)44(50)39-35-31-27-25-23-21-18-16-14-12-10-8-6-4-2/h42-44,46,48-50,52H,3-41H2,1-2H3,(H,47,51)/t42-,43+,44-,46+/m1/s1
InChI KeyPHSFNVKCRVZOMR-DEVDZBFCSA-N