MiMeDB: Showing metabocard for 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) (MMDBc0055126)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:44:06 UTC

Update Date

2022-08-12 20:09:14 UTC

MiMeDB ID

MMDBc0055126

Metabolite Identification

Common Name

1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221442D          

 70 70  0  0  1  0            999 V2000
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M  CHG  5  47  -1  48  -1  50  -1  51  -1  53  -1
M  END


  Mrv1652306172221442D          

 70 70  0  0  1  0            999 V2000
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 40 69  1  1  0  0  0
 41 70  1  6  0  0  0
M  CHG  5  47  -1  48  -1  50  -1  51  -1  53  -1
M  END
> <DATABASE_ID>
MMDBc0055126

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37+,38+,39-,40-,41-/m1/s1

> <INCHI_KEY>
HKWJHKSHEWVOSS-MRQSADPDSA-I

> <FORMULA>
C41H76O19P3

> <MOLECULAR_WEIGHT>
965.964

> <EXACT_MASS>
965.422109121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
102.52420119606445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
8.746923827333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2072584645996338

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793

> <JCHEM_POLAR_SURFACE_AREA>
316.72000000000014

> <JCHEM_REFRACTIVITY>
226.7051000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

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     -24.021   7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.015   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.021   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.348   9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.687   9.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.348  11.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.687  11.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.682  11.852   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.354  11.852   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.682  13.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.354  13.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.016  14.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.020  14.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.016  15.702   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -20.020  15.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.350  16.472   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.686  16.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.350  18.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.686  18.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.683  18.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.353  18.782   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.683  20.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.353  20.322   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.017  21.092   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.019  21.092   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.017  22.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.019  22.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.351  23.402   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.685  23.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.351  24.942   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.352  27.252   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.018  29.562   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.018  28.022   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.685  24.942   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.684  25.712   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.145  32.229   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.375  33.563   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.455  33.563   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.685  32.229   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.145  34.897   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.685  34.897   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -16.019  25.712   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.018  24.942   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.375  30.896   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.835  33.563   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -16.995  33.563   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.835  34.690   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0     -10.835  37.770   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      -9.295  36.230   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.352  36.794   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0     -16.019  38.334   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0     -13.915  38.898   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -16.019  28.792   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0     -13.915  28.228   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -13.352  25.712   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.352  30.332   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -10.684  27.252   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.375  36.230   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -15.455  36.230   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -15.455  30.896   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0     -10.835  36.230   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0     -14.685  37.564   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0     -14.685  29.562   0.000  0.00  0.00           P+0
HETATM   64  H   UNK     0     -13.352  28.792   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.605  32.229   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -11.605  34.897   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0     -16.225  34.897   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -16.225  32.229   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0     -13.915  33.563   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0     -13.915  36.230   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   34                                                       
CONECT   30   28   35                                                       
CONECT   31   33   55                                                       
CONECT   32   33   56                                                       
CONECT   33   31   32   57   64                                             
CONECT   34   29   42   55                                                  
CONECT   35   30   43   57                                                  
CONECT   36   37   39   44   65                                             
CONECT   37   36   40   45   66                                             
CONECT   38   39   41   46   67                                             
CONECT   39   36   38   60   68                                             
CONECT   40   37   41   58   69                                             
CONECT   41   38   40   59   70                                             
CONECT   42   34                                                            
CONECT   43   35                                                            
CONECT   44   36                                                            
CONECT   45   37                                                            
CONECT   46   38                                                            
CONECT   47   61                                                            
CONECT   48   61                                                            
CONECT   49   61                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   31   34                                                       
CONECT   56   32   63                                                       
CONECT   57   33   35                                                       
CONECT   58   40   61                                                       
CONECT   59   41   62                                                       
CONECT   60   39   63                                                       
CONECT   61   47   48   49   58                                             
CONECT   62   50   51   52   59                                             
CONECT   63   53   54   56   60                                             
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END

Synonyms

Not Available

Chemical Formula

C₄₁H₇₆O₁₉P₃

Average Molecular Weight

965.964

Monoisotopic Molecular Weight

965.422109121

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@]1([H])[C@]([H])(O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37+,38+,39-,40-,41-/m1/s1

InChI Key

HKWJHKSHEWVOSS-MRQSADPDSA-I

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	8.75	ChemAxon
pKa (Strongest Acidic)	0.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	316.72 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	226.71 m³·mol⁻¹	ChemAxon
Polarizability	102.52 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate) (MMDBc0055126)

MOL for #<Metabolite:0x000055b76e02dae8>

3D MOL for #<Metabolite:0x000055b76e02dae8>

3D SDF for #<Metabolite:0x000055b76e02dae8>

3D-SDF for #<Metabolite:0x000055b76e02dae8>

PDB for #<Metabolite:0x000055b76e02dae8>

3D PDB for #<Metabolite:0x000055b76e02dae8>

SMILES for #<Metabolite:0x000055b76e02dae8>

INCHI for #<Metabolite:0x000055b76e02dae8>

Structure for #<Metabolite:0x000055b76e02dae8>

3D Structure for #<Metabolite:0x000055b76e02dae8>