MiMeDB: Showing metabocard for di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055910)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:10:30 UTC

Update Date

2022-08-12 20:09:28 UTC

MiMeDB ID

MMDBc0055910

Metabolite Identification

Common Name

di-trans,octa-cis-undecaprenyl diphosphate

Description

di-trans,octa-cis-undecaprenyl diphosphate belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. Based on a literature review very few articles have been published on di-trans,octa-cis-undecaprenyl diphosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222102D          

 74 73  0  0  0  0            999 V2000
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 74 43  1  0  0  0  0
M  CHG  3  56  -1  57  -1  59  -1
M  END


  Mrv1652306172222102D          

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 50  7  1  0  0  0  0
 50 32  1  0  0  0  0
 50 33  2  0  0  0  0
 51  8  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  2  0  0  0  0
 52  9  1  0  0  0  0
 52 36  1  0  0  0  0
 52 37  2  0  0  0  0
 53 10  1  0  0  0  0
 53 38  1  0  0  0  0
 53 39  2  0  0  0  0
 54 11  1  0  0  0  0
 54 40  1  0  0  0  0
 54 41  2  0  0  0  0
 55 12  1  0  0  0  0
 55 42  1  0  0  0  0
 55 43  2  0  0  0  0
 61 44  1  0  0  0  0
 63 56  1  0  0  0  0
 63 57  1  0  0  0  0
 63 58  2  0  0  0  0
 63 62  1  0  0  0  0
 64 59  1  0  0  0  0
 64 60  2  0  0  0  0
 64 61  1  0  0  0  0
 64 62  1  0  0  0  0
 65 25  1  0  0  0  0
 66 27  1  0  0  0  0
 67 29  1  0  0  0  0
 68 31  1  0  0  0  0
 69 33  1  0  0  0  0
 70 35  1  0  0  0  0
 71 37  1  0  0  0  0
 72 39  1  0  0  0  0
 73 41  1  0  0  0  0
 74 43  1  0  0  0  0
M  CHG  3  56  -1  57  -1  59  -1
M  END
> <DATABASE_ID>
MMDBc0055910

> <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])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-

> <INCHI_KEY>
NTXGVHCCXVHYCL-NTDVEAECSA-K

> <FORMULA>
C55H89O7P2

> <MOLECULAR_WEIGHT>
924.259

> <EXACT_MASS>
923.609999942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
110.22860234803154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy}phosphonate

> <JCHEM_LOGP>
16.894447260666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
121.78

> <JCHEM_REFRACTIVITY>
283.7862

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxyphosphonate

> <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     -35.420 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -35.420 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -30.800  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.870  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -28.490  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -26.180   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.870  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.250   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.630  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.010   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -32.340 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -27.720  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.410  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -27.720  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.100  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.790  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.550  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -33.110 -12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -30.800 -10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -28.490  -9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -26.180  -8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -26.180  -5.335   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.180  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -28.490  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.180  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.870   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -23.870  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.560  -2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.250  -1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.940   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.630  -1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.320  -2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.010  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.700   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -34.650 -12.003   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -30.030  -9.336   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -25.410  -6.668   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -27.720  -2.667   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -25.410   1.334   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -23.100  -2.667   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.480   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.860  -2.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.240   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.930  -5.541   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0       6.930  -2.461   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.390  -4.001   0.000  0.00  0.00           O+0
HETATM   63  P   UNK     0       6.930  -4.001   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0       4.620  -2.667   0.000  0.00  0.00           P+0
HETATM   65  H   UNK     0     -27.720 -10.669   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -27.720  -5.335   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0     -30.030  -1.334   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -23.100   2.667   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0     -20.790  -4.001   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0     -16.170   1.334   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0     -11.550  -4.001   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.930   1.334   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1   45                                                            
CONECT    2   45                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   52                                                            
CONECT   10   53                                                            
CONECT   11   54                                                            
CONECT   12   55                                                            
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   45                                                       
CONECT   24   13   46                                                       
CONECT   25   14   46   65                                                  
CONECT   26   14   47                                                       
CONECT   27   15   47   66                                                  
CONECT   28   15   48                                                       
CONECT   29   16   48   67                                                  
CONECT   30   16   49                                                       
CONECT   31   17   49   68                                                  
CONECT   32   17   50                                                       
CONECT   33   18   50   69                                                  
CONECT   34   18   51                                                       
CONECT   35   19   51   70                                                  
CONECT   36   19   52                                                       
CONECT   37   20   52   71                                                  
CONECT   38   20   53                                                       
CONECT   39   21   53   72                                                  
CONECT   40   21   54                                                       
CONECT   41   22   54   73                                                  
CONECT   42   22   55                                                       
CONECT   43   44   55   74                                                  
CONECT   44   43   61                                                       
CONECT   45    1    2   23                                                  
CONECT   46    3   24   25                                                  
CONECT   47    4   26   27                                                  
CONECT   48    5   28   29                                                  
CONECT   49    6   30   31                                                  
CONECT   50    7   32   33                                                  
CONECT   51    8   34   35                                                  
CONECT   52    9   36   37                                                  
CONECT   53   10   38   39                                                  
CONECT   54   11   40   41                                                  
CONECT   55   12   42   43                                                  
CONECT   56   63                                                            
CONECT   57   63                                                            
CONECT   58   63                                                            
CONECT   59   64                                                            
CONECT   60   64                                                            
CONECT   61   44   64                                                       
CONECT   62   63   64                                                       
CONECT   63   56   57   58   62                                             
CONECT   64   59   60   61   62                                             
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   39                                                            
CONECT   73   41                                                            
CONECT   74   43                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  146    0
END

Synonyms

Value	Source
Di-trans,poly-cis-undecaprenyl diphosphate(3-)	ChEBI
Di-trans,poly-cis-undecaprenyl diphosphoric acid(3-)	Generator
Di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator

Chemical Formula

C₅₅H₈₉O₇P₂

Average Molecular Weight

924.259

Monoisotopic Molecular Weight

923.609999942

IUPAC Name

{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxy}phosphonate

Traditional Name

[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl phosphono]oxyphosphonate

CAS Registry Number

Not 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])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-

InChI Key

NTXGVHCCXVHYCL-NTDVEAECSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol diphosphates

Alternative Parents

Substituents

Polyterpenoid
Bactoprenol diphosphate
Polyprenyl diphosphate
Polyprenyl monophosphate
Organic pyrophosphate
Isoprenoid phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:58405 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	16.89	ChemAxon
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.78 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	283.79 m³·mol⁻¹	ChemAxon
Polarizability	110.23 Å³	ChemAxon
Number of Rings	0	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
	Proteobacteria	318	Human ; Chicken ; Turkey ; Sheep ; Pig ; Human Feces; Cattle
	Firmicutes	115	Human ; Human Feces; Cattle
	Actinobacteria	53	Human ; Human Feces; Cattle
Archaea	Crenarchaeota	8
	Cyanobacteria	27
	Tenericutes	1
	Aquificae	3
NULL	Proteobacteria	3
	Bacteroidetes	12	Human
	Spirochaetes	14	Human
	Chlorobi	11
	Deinococcus-Thermus	5
	Elusimicrobia	1
	Thermotogae	7
	Fusobacteria	1	Human
	Gemmatimonadetes	1
Archaea	Korarchaeota	1
	Acidobacteria	2
Archaea	Euryarchaeota	11
	Verrucomicrobia	1
	Euryarchaeota	2	Human Feces; Human
	Chlamydiae	1	Human
	Planctomycetes	1
	Crenarchaeota	1	Human Feces
		1
	Chloroflexi	1
	Nitrospirae	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26331157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25245563

PDB ID

Not Available

ChEBI ID

58405

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
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 di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055910)

MOL for #<Metabolite:0x0000564abf668a90>

3D MOL for #<Metabolite:0x0000564abf668a90>

3D SDF for #<Metabolite:0x0000564abf668a90>

3D-SDF for #<Metabolite:0x0000564abf668a90>

PDB for #<Metabolite:0x0000564abf668a90>

3D PDB for #<Metabolite:0x0000564abf668a90>

SMILES for #<Metabolite:0x0000564abf668a90>

INCHI for #<Metabolite:0x0000564abf668a90>

Structure for #<Metabolite:0x0000564abf668a90>

3D Structure for #<Metabolite:0x0000564abf668a90>