Showing metabocard for 3-heptaprenyl-sn-glycero-1-phosphate (MMDBc0055367)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:50:14 UTC
Update Date2022-08-12 20:09:21 UTC
Metabolite IDMMDBc0055367
Metabolite Identification
Common Name3-heptaprenyl-sn-glycero-1-phosphate
Descriptionheptaprenylglycerophosphate belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review very few articles have been published on heptaprenylglycerophosphate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecbc10a4b8>


  Mrv1652306172221502D          

 52 51  0  0  1  0            999 V2000
  -20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 47 19  1  0  0  0  0
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 50 25  1  0  0  0  0
 51 27  1  0  0  0  0
 38 52  1  6  0  0  0
M  CHG  2  40  -1  41  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fecbc10a4b8>

Download
3D SDF for #<Metabolite:0x00007fecbc10a4b8>

  Mrv1652306172221502D          

 52 51  0  0  1  0            999 V2000
  -20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1599    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  6  0  0  0
 43 28  1  0  0  0  0
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 44 30  1  0  0  0  0
 45 40  1  0  0  0  0
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 46 17  1  0  0  0  0
 47 19  1  0  0  0  0
 48 21  1  0  0  0  0
 49 23  1  0  0  0  0
 50 25  1  0  0  0  0
 51 27  1  0  0  0  0
 38 52  1  6  0  0  0
M  CHG  2  40  -1  41  -1
M  END
> <DATABASE_ID>
MMDBc0055367

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@]([H])(O)COP([O-])([O-])=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1

> <INCHI_KEY>
CVJYKALOCTYTRR-HNNRUBMXSA-L

> <FORMULA>
C38H63O6P

> <MOLECULAR_WEIGHT>
646.891

> <EXACT_MASS>
646.437323906

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.49606893090876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-3-(phosphonooxy)propan-2-ol

> <JCHEM_LOGP>
10.000078189333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.532781306916074

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5069848404295634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3935261977748485

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
195.83060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-3-(phosphonooxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecbc10a4b8>
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PDB for #<Metabolite:0x00007fecbc10a4b8>
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     -37.343   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -36.009   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -30.675   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.340   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -33.342   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -28.007   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.673   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -34.676   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -32.008   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -29.341   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -26.674   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -24.006   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.339   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -36.009   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -30.675   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.340   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       7.438  -0.564   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       5.898   2.104   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0       6.668   0.770   0.000  0.00  0.00           P+0
HETATM   46  H   UNK     0     -29.341  -1.540   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -24.006  -1.540   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0     -18.672  -1.540   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0     -13.337  -1.540   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.667   1.540   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11   19   20                                                       
CONECT   12   21   22                                                       
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15    9   31                                                       
CONECT   16    9   32                                                       
CONECT   17   10   32   46                                                  
CONECT   18   10   33                                                       
CONECT   19   11   33   47                                                  
CONECT   20   11   34                                                       
CONECT   21   12   34   48                                                  
CONECT   22   12   35                                                       
CONECT   23   13   35   49                                                  
CONECT   24   13   36                                                       
CONECT   25   14   36   50                                                  
CONECT   26   14   37                                                       
CONECT   27   28   37   51                                                  
CONECT   28   27   43                                                       
CONECT   29   38   43                                                       
CONECT   30   38   44                                                       
CONECT   31    1    2   15                                                  
CONECT   32    3   16   17                                                  
CONECT   33    4   18   19                                                  
CONECT   34    5   20   21                                                  
CONECT   35    6   22   23                                                  
CONECT   36    7   24   25                                                  
CONECT   37    8   26   27                                                  
CONECT   38   29   30   39   52                                             
CONECT   39   38                                                            
CONECT   40   45                                                            
CONECT   41   45                                                            
CONECT   42   45                                                            
CONECT   43   28   29                                                       
CONECT   44   30   45                                                       
CONECT   45   40   41   42   44                                             
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   38                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

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3D PDB for #<Metabolite:0x00007fecbc10a4b8>
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SMILES for #<Metabolite:0x00007fecbc10a4b8>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@]([H])(O)COP([O-])([O-])=O)=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007fecbc10a4b8>
InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1
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Synonyms
ValueSource
1-Heptaprenyl-glycero-3-phosphateChEBI
3-Heptaprenyl-sn-glycero-1-phosphateChEBI
Heptaprenylglycerophosphate(1-)ChEBI
Heptaprenylglyceryl phosphateChEBI
Heptaprenylglyceryl phosphate(2-)ChEBI
1-Heptaprenyl-glycero-3-phosphoric acidGenerator
3-Heptaprenyl-sn-glycero-1-phosphoric acidGenerator
Heptaprenylglycerophosphoric acid(1-)Generator
Heptaprenylglyceryl phosphoric acidGenerator
Heptaprenylglyceryl phosphoric acid(2-)Generator
Heptaprenylglycerophosphoric acidGenerator
Molecular FormulaC38H63O6P
Average Mass646.891
Monoisotopic Mass646.437323906
IUPAC Name(2S)-1-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-3-(phosphonooxy)propan-2-ol
Traditional Name(2S)-1-{[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]oxy}-3-(phosphonooxy)propan-2-ol
CAS Registry NumberNot Available
SMILES
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])COC[C@]([H])(O)COP([O-])([O-])=O)=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1
InChI KeyCVJYKALOCTYTRR-HNNRUBMXSA-L