Showing metabocard for saturated 1-archaetidyl-1D-myo-inositol 3-phosphate (MMDBc0056305)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:22:23 UTC
Update Date2022-08-12 20:09:40 UTC
Metabolite IDMMDBc0056305
Metabolite Identification
Common Namesaturated 1-archaetidyl-1D-myo-inositol 3-phosphate
Description1-archaetidyl-1D-myo-inositol 3-phosphate(3-), also known as AIP or saturated archaetidylinositol 3-phosphate, belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Based on a literature review a significant number of articles have been published on 1-archaetidyl-1D-myo-inositol 3-phosphate(3-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c29e6ef0>


  Mrv1652306172222222D          

 78 78  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00005634c29e6ef0>

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3D SDF for #<Metabolite:0x00005634c29e6ef0>

  Mrv1652306172222222D          

 78 78  0  0  1  0            999 V2000
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 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 18  1  0  0  0  0
 37  5  1  1  0  0  0
 37 19  1  0  0  0  0
 37 21  1  0  0  0  0
 38  6  1  1  0  0  0
 38 20  1  0  0  0  0
 38 22  1  0  0  0  0
 39  7  1  1  0  0  0
 39 23  1  0  0  0  0
 39 25  1  0  0  0  0
 40  8  1  1  0  0  0
 40 24  1  0  0  0  0
 40 26  1  0  0  0  0
 41  9  1  1  0  0  0
 41 27  1  0  0  0  0
 41 29  1  0  0  0  0
 42 10  1  1  0  0  0
 42 28  1  0  0  0  0
 42 30  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 48 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 46  1  0  0  0  0
 49 47  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  1  1  0  0  0
 46 52  1  1  0  0  0
 47 53  1  6  0  0  0
 59 31  1  0  0  0  0
 59 33  1  0  0  0  0
 60 32  1  0  0  0  0
 43 60  1  6  0  0  0
 61 34  1  0  0  0  0
 48 62  1  1  0  0  0
 49 63  1  6  0  0  0
 64 54  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 62  1  0  0  0  0
 65 57  1  0  0  0  0
 65 58  2  0  0  0  0
 65 61  1  0  0  0  0
 65 63  1  0  0  0  0
 37 66  1  6  0  0  0
 38 67  1  6  0  0  0
 39 68  1  6  0  0  0
 40 69  1  6  0  0  0
 41 70  1  6  0  0  0
 42 71  1  6  0  0  0
 43 72  1  6  0  0  0
 44 73  1  1  0  0  0
 45 74  1  6  0  0  0
 46 75  1  6  0  0  0
 47 76  1  1  0  0  0
 48 77  1  1  0  0  0
 49 78  1  1  0  0  0
M  CHG  3  54  -1  55  -1  57  -1
M  END
> <DATABASE_ID>
MMDBc0056305

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1

> <INCHI_KEY>
ZEUIOZPPYUDCRR-YLALLHFRSA-K

> <FORMULA>
C49H97O14P2

> <MOLECULAR_WEIGHT>
972.25

> <EXACT_MASS>
971.637002539

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
113.2866723577904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
11.928233821333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9168160245411725

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0757171647549502

> <JCHEM_PKA_STRONGEST_BASIC>
-3.647761146261762

> <JCHEM_POLAR_SURFACE_AREA>
230.39

> <JCHEM_REFRACTIVITY>
254.95520000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00005634c29e6ef0>
Download
PDB for #<Metabolite:0x00005634c29e6ef0>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -4.414  23.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.747  25.959   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.593  25.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.925  25.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  30.579   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.258  29.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  35.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.590  34.429   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  39.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.923  39.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.080  27.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.925  28.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.413  32.119   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.258  32.889   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.255  36.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.590  37.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.080  25.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.259  27.499   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.746  28.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.925  29.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.413  30.579   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.592  32.119   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.921  32.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.258  34.429   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.255  35.199   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.924  36.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.588  37.509   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.590  39.049   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.922  39.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.257  41.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.922  41.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.923  42.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.256  43.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.589  45.979   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.414  25.189   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.259  25.959   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.746  29.809   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.592  30.579   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.921  34.429   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.924  35.199   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.588  39.049   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.257  39.819   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.589  44.439   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.232  49.980   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.462  51.314   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.462  48.646   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.152  49.980   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.922  51.314   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.922  48.646   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.772  49.980   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.232  52.647   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.232  47.313   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       2.612  49.980   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.256  53.211   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0       3.588  54.751   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0       5.692  55.315   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.588  45.209   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0       5.692  44.645   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.256  42.129   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.923  43.669   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.256  46.749   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.152  52.647   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.152  47.313   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0       4.922  53.981   0.000  0.00  0.00           P+0
HETATM   65  P   UNK     0       4.922  45.979   0.000  0.00  0.00           P+0
HETATM   66  H   UNK     0      -3.080  29.039   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      15.592  29.039   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.413  33.659   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.924  33.659   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.255  38.279   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.257  38.279   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.256  45.209   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.002  51.314   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.692  52.647   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.692  47.313   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.382  51.314   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.692  49.980   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.382  48.646   0.000  0.00  0.00           H+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   42                                                            
CONECT   11   17   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   23                                                       
CONECT   14   22   24                                                       
CONECT   15   25   27                                                       
CONECT   16   26   28                                                       
CONECT   17   11   35                                                       
CONECT   18   12   36                                                       
CONECT   19   11   37                                                       
CONECT   20   12   38                                                       
CONECT   21   13   37                                                       
CONECT   22   14   38                                                       
CONECT   23   13   39                                                       
CONECT   24   14   40                                                       
CONECT   25   15   39                                                       
CONECT   26   16   40                                                       
CONECT   27   15   41                                                       
CONECT   28   16   42                                                       
CONECT   29   31   41                                                       
CONECT   30   32   42                                                       
CONECT   31   29   59                                                       
CONECT   32   30   60                                                       
CONECT   33   43   59                                                       
CONECT   34   43   61                                                       
CONECT   35    1    2   17                                                  
CONECT   36    3    4   18                                                  
CONECT   37    5   19   21   66                                             
CONECT   38    6   20   22   67                                             
CONECT   39    7   23   25   68                                             
CONECT   40    8   24   26   69                                             
CONECT   41    9   27   29   70                                             
CONECT   42   10   28   30   71                                             
CONECT   43   33   34   60   72                                             
CONECT   44   45   46   50   73                                             
CONECT   45   44   48   51   74                                             
CONECT   46   44   49   52   75                                             
CONECT   47   48   49   53   76                                             
CONECT   48   45   47   62   77                                             
CONECT   49   46   47   63   78                                             
CONECT   50   44                                                            
CONECT   51   45                                                            
CONECT   52   46                                                            
CONECT   53   47                                                            
CONECT   54   64                                                            
CONECT   55   64                                                            
CONECT   56   64                                                            
CONECT   57   65                                                            
CONECT   58   65                                                            
CONECT   59   31   33                                                       
CONECT   60   32   43                                                       
CONECT   61   34   65                                                       
CONECT   62   48   64                                                       
CONECT   63   49   65                                                       
CONECT   64   54   55   56   62                                             
CONECT   65   57   58   61   63                                             
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   49                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

Download
3D PDB for #<Metabolite:0x00005634c29e6ef0>
Download
SMILES for #<Metabolite:0x00005634c29e6ef0>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C
Download
INCHI for #<Metabolite:0x00005634c29e6ef0>
InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1
Download
Synonyms
ValueSource
AIPChEBI
Archaetidylinositol phosphate(3-)ChEBI
Saturated 1-archaetidyl-1D-myo-inositol 3-phosphateChEBI
Saturated archaetidylinositol 3-phosphateChEBI
Archaetidylinositol phosphoric acid(3-)Generator
Saturated 1-archaetidyl-1D-myo-inositol 3-phosphoric acidGenerator
Saturated archaetidylinositol 3-phosphoric acidGenerator
1-Archaetidyl-1D-myo-inositol 3-phosphoric acid(3-)Generator
Molecular FormulaC49H97O14P2
Average Mass972.25
Monoisotopic Mass971.637002539
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C
InChI Identifier
InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1
InChI KeyZEUIOZPPYUDCRR-YLALLHFRSA-K