Showing metabocard for IPC 20:0;3/26:0;2 (MMDBc0033253)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:41:04 UTC
Update Date2022-08-31 22:30:37 UTC
Metabolite IDMMDBc0033253
Metabolite Identification
Common NameIPC 20:0;3/26:0;2
DescriptionIPC 20:0;3/26:0;2 is a Inositol-phosphoceramide (IPC). Insitol-phosphoceramides are complex sphingolipids which are formed in the inner leaflet of the Golgi apparatus. IPC may have a role in actin organization though the mechanism is unknown. The PIP2 pathway has been shown to regulate synthesis of IPCs. Mannose inositol-phosphoceramide (MIPC) are formed from IPC by the addition of mannose. [PMID: 18296751 ]
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecb0367c08>


  Mrv0541 02241222592D          

 68 68  0  0  1  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007fecb0367c08>

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3D SDF for #<Metabolite:0x00007fecb0367c08>

  Mrv0541 02241222592D          

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M  END
> <DATABASE_ID>
MMDBc0033253

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)CCCCCCC[C@H](O)CC[C@H](O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-32-36-44(56)46(58)43(40-66-68(64,65)67-52-50(62)48(60)47(59)49(61)51(52)63)53-45(57)37-33-29-25-27-31-35-42(55)39-38-41(54)34-30-26-23-21-19-16-14-12-10-8-6-4-2/h41-44,46-52,54-56,58-63H,3-40H2,1-2H3,(H,53,57)(H,64,65)/t41-,42+,43+,44-,46+,47?,48-,49?,50?,51?,52-/m1/s1

> <INCHI_KEY>
RRTSLUYCOWABHB-IXIQZXGFSA-N

> <FORMULA>
C52H104NO14P

> <MOLECULAR_WEIGHT>
998.3542

> <EXACT_MASS>
997.719443553

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
120.5300742645841

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxyhexacosanamido]-3,4-dihydroxyicosyl]oxy}({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
9.548814767333338

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.287053168962101

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8429068416752208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.441643190400076

> <JCHEM_POLAR_SURFACE_AREA>
266.92999999999995

> <JCHEM_REFRACTIVITY>
267.59450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxyhexacosanamido]-3,4-dihydroxyicosyl]oxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecb0367c08>
Download
PDB for #<Metabolite:0x00007fecb0367c08>
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      37.343  15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      37.343  16.940   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      36.009  14.630   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      36.009  13.090   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675  14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007  14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677  14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.677  13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.010  12.320   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      40.010  10.780   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      41.550  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      38.470  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      40.010   9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      38.677   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.010   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.343   4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.676   9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      37.343  10.780   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      40.010  15.400   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      41.344  14.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      41.344  13.090   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      42.678  15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.011  14.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.345  15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.679  14.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.013  15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.346  14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.680  15.400   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.014  14.630   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      52.014  13.090   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      53.347  15.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      54.681  14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      56.015  15.400   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      56.015  16.940   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      57.348  14.630   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      58.682  15.400   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      60.016  14.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      61.349  15.400   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      62.683  14.630   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      64.017  15.400   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      65.350  14.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      66.684  15.400   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      68.018  14.630   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      69.351  15.400   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      70.685  14.630   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      72.019  15.400   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      73.352  14.630   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      74.686  15.400   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   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   21   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   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   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  136    0
END

Download
3D PDB for #<Metabolite:0x00007fecb0367c08>
Download
SMILES for #<Metabolite:0x00007fecb0367c08>
CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)CCCCCCC[C@H](O)CC[C@H](O)CCCCCCCCCCCCCC
Download
INCHI for #<Metabolite:0x00007fecb0367c08>
InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-32-36-44(56)46(58)43(40-66-68(64,65)67-52-50(62)48(60)47(59)49(61)51(52)63)53-45(57)37-33-29-25-27-31-35-42(55)39-38-41(54)34-30-26-23-21-19-16-14-12-10-8-6-4-2/h41-44,46-52,54-56,58-63H,3-40H2,1-2H3,(H,53,57)(H,64,65)/t41-,42+,43+,44-,46+,47?,48-,49?,50?,51?,52-/m1/s1
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SynonymsNot Available
Molecular FormulaC52H104NO14P
Average Mass998.3542
Monoisotopic Mass997.719443553
IUPAC Name{[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxyhexacosanamido]-3,4-dihydroxyicosyl]oxy}({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name[(2S,3S,4R)-2-[(9S,12R)-9,12-dihydroxyhexacosanamido]-3,4-dihydroxyicosyl]oxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)NC(=O)CCCCCCC[C@H](O)CC[C@H](O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-18-20-22-24-28-32-36-44(56)46(58)43(40-66-68(64,65)67-52-50(62)48(60)47(59)49(61)51(52)63)53-45(57)37-33-29-25-27-31-35-42(55)39-38-41(54)34-30-26-23-21-19-16-14-12-10-8-6-4-2/h41-44,46-52,54-56,58-63H,3-40H2,1-2H3,(H,53,57)(H,64,65)/t41-,42+,43+,44-,46+,47?,48-,49?,50?,51?,52-/m1/s1
InChI KeyRRTSLUYCOWABHB-IXIQZXGFSA-N