MiMeDB: Showing metabocard for 1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate) (MMDBc0055121)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:43:58 UTC

Update Date

2022-08-12 20:09:14 UTC

Metabolite ID

MMDBc0055121

Metabolite Identification

Common Name

1,2-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate)

Description

Based on a literature review very few articles have been published on CHEBI:144472.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221432D          

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M  CHG  3  52  -1  53  -1  55  -1
M  END


  Mrv1652306172221432D          

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 44 41  1  0  0  0  0
 44 43  1  0  0  0  0
 45 42  1  0  0  0  0
 45 43  1  0  0  0  0
 46 38  2  0  0  0  0
 47 39  2  0  0  0  0
 40 48  1  6  0  0  0
 41 49  1  1  0  0  0
 42 50  1  1  0  0  0
 43 51  1  6  0  0  0
 57 35  1  0  0  0  0
 57 38  1  0  0  0  0
 58 36  1  0  0  0  0
 37 59  1  1  0  0  0
 59 39  1  0  0  0  0
 44 60  1  1  0  0  0
 45 61  1  6  0  0  0
 62 52  1  0  0  0  0
 62 53  1  0  0  0  0
 62 54  2  0  0  0  0
 62 60  1  0  0  0  0
 63 55  1  0  0  0  0
 63 56  2  0  0  0  0
 63 58  1  0  0  0  0
 63 61  1  0  0  0  0
 64 17  1  0  0  0  0
 65 18  1  0  0  0  0
 66 19  1  0  0  0  0
 67 20  1  0  0  0  0
 37 68  1  6  0  0  0
 40 69  1  1  0  0  0
 41 70  1  6  0  0  0
 42 71  1  6  0  0  0
 43 72  1  1  0  0  0
 44 73  1  1  0  0  0
 45 74  1  1  0  0  0
M  CHG  3  52  -1  53  -1  55  -1
M  END
> <DATABASE_ID>
MMDBc0055121

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[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)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b19-17-,20-18-/t37-,40+,41+,42-,43-,44-,45+/m1/s1

> <INCHI_KEY>
ISKUBHYPLQMTBH-PZWVBASKSA-K

> <FORMULA>
C45H81O16P2

> <MOLECULAR_WEIGHT>
940.076

> <EXACT_MASS>
939.501631264

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
105.31239448653892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
9.924921205333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
264.53

> <JCHEM_REFRACTIVITY>
238.71280000000004

> <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       1.691   3.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.030  -7.740   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.691   1.500   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.696  -8.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.357   0.730   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.363  -7.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357  -0.810   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.029  -8.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.976  -1.580   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.695  -7.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.976  -3.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.362  -8.510   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310  -3.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.028  -7.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.310  -5.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.694  -8.510   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.644  -6.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.360  -7.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.644  -7.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.027  -8.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.310  -8.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.027 -10.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.310 -10.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.693 -10.820   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.976 -10.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.693 -12.360   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.976 -12.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.359 -13.130   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.357 -13.130   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.359 -14.670   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.357 -14.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.026 -15.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.691 -15.440   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.026 -16.980   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.025 -19.290   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.358 -21.600   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.358 -20.060   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.691 -16.980   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.692 -17.750   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.715 -19.909   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.825 -19.909   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.485 -21.243   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.825 -22.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.595 -21.243   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.715 -22.577   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.357 -17.750   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.358 -16.980   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.485 -18.576   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.595 -18.576   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.025 -21.243   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.595 -23.910   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.572 -19.139   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      -5.239 -20.679   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      -4.675 -18.576   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.025 -25.450   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0       4.565 -23.910   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.025 -17.750   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.025 -22.370   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.692 -19.290   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.135 -21.243   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.485 -23.910   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      -3.905 -19.909   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0       3.025 -23.910   0.000  0.00  0.00           P+0
HETATM   64  H   UNK     0      -4.977  -5.430   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.360  -6.200   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.977  -8.510   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.693  -7.740   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.692 -20.830   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.055 -18.576   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.365 -19.909   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.255 -22.577   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.365 -22.577   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.055 -21.243   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.055 -23.910   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   64                                                  
CONECT   18   16   20   65                                                  
CONECT   19   17   21   66                                                  
CONECT   20   18   22   67                                                  
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   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   38                                                       
CONECT   34   32   39                                                       
CONECT   35   37   57                                                       
CONECT   36   37   58                                                       
CONECT   37   35   36   59   68                                             
CONECT   38   33   46   57                                                  
CONECT   39   34   47   59                                                  
CONECT   40   41   42   48   69                                             
CONECT   41   40   44   49   70                                             
CONECT   42   40   45   50   71                                             
CONECT   43   44   45   51   72                                             
CONECT   44   41   43   60   73                                             
CONECT   45   42   43   61   74                                             
CONECT   46   38                                                            
CONECT   47   39                                                            
CONECT   48   40                                                            
CONECT   49   41                                                            
CONECT   50   42                                                            
CONECT   51   43                                                            
CONECT   52   62                                                            
CONECT   53   62                                                            
CONECT   54   62                                                            
CONECT   55   63                                                            
CONECT   56   63                                                            
CONECT   57   35   38                                                       
CONECT   58   36   63                                                       
CONECT   59   37   39                                                       
CONECT   60   44   62                                                       
CONECT   61   45   63                                                       
CONECT   62   52   53   54   60                                             
CONECT   63   55   56   58   61                                             
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   37                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  148    0
END

Synonyms

Not Available

Molecular Formula

C₄₅H₈₁O₁₆P₂

Average Mass

940.076

Monoisotopic Mass

939.501631264

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[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)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

InChI Identifier

InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b19-17-,20-18-/t37-,40+,41+,42-,43-,44-,45+/m1/s1

InChI Key

ISKUBHYPLQMTBH-PZWVBASKSA-K

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	9.92	ChemAxon
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	264.53 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	238.71 m³·mol⁻¹	ChemAxon
Polarizability	105.31 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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	9	Human ; Human feces

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138911141

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

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-di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate) (MMDBc0055121)

MOL for #<Metabolite:0x00007fed152fe900>

3D MOL for #<Metabolite:0x00007fed152fe900>

3D SDF for #<Metabolite:0x00007fed152fe900>

3D-SDF for #<Metabolite:0x00007fed152fe900>

PDB for #<Metabolite:0x00007fed152fe900>

3D PDB for #<Metabolite:0x00007fed152fe900>

SMILES for #<Metabolite:0x00007fed152fe900>

INCHI for #<Metabolite:0x00007fed152fe900>

Structure for #<Metabolite:0x00007fed152fe900>

3D Structure for #<Metabolite:0x00007fed152fe900>