MiMeDB: Showing metabocard for 3-Oxo-OPC4-CoA (MMDBc0030004)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:50:18 UTC

Update Date

2022-08-31 17:38:35 UTC

Metabolite ID

MMDBc0030004

Metabolite Identification

Common Name

3-Oxo-OPC4-CoA

Description

3-oxo-opc4-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209252D          

 74 77  0  0  0  0            999 V2000
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 34 74  1  1  0  0  0
M  END


  Mrv0541 08131209252D          

 74 77  0  0  0  0            999 V2000
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 34 42  1  6  0  0  0
 43 21  2  0  0  0  0
 44 23  2  0  0  0  0
 45 25  1  0  0  0  0
 46 26  2  0  0  0  0
 28 47  1  1  0  0  0
 48 30  1  0  0  0  0
 49 33  1  0  0  0  0
 57 16  1  0  0  0  0
 58 17  1  0  0  0  0
 59 24  1  0  0  0  0
 59 34  1  0  0  0  0
 29 60  1  1  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
 62 52  2  0  0  0  0
 62 60  1  0  0  0  0
 63 53  1  0  0  0  0
 63 54  2  0  0  0  0
 63 57  1  0  0  0  0
 63 61  1  0  0  0  0
 64 55  1  0  0  0  0
 64 56  2  0  0  0  0
 64 58  1  0  0  0  0
 64 61  1  0  0  0  0
 65 13  1  0  0  0  0
 65 26  1  0  0  0  0
 66  5  1  0  0  0  0
 67  6  1  0  0  0  0
 20 68  1  1  0  0  0
 22 69  1  1  0  0  0
 24 70  1  1  0  0  0
 28 71  1  6  0  0  0
 29 72  1  6  0  0  0
 73 30  1  0  0  0  0
 34 74  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030004

> <DATABASE_NAME>
MIME

> <SMILES>
CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1

> <INCHI_KEY>
QGJLCXXJEFRWHP-ZRHHFSRKSA-N

> <FORMULA>
C35H54N7O19P3S

> <MOLECULAR_WEIGHT>
1001.825

> <EXACT_MASS>
1001.240802807

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
93.37196621782627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-1.428513546743791

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.885157402494992

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238139899671

> <JCHEM_PKA_STRONGEST_BASIC>
4.7926234712196045

> <JCHEM_POLAR_SURFACE_AREA>
404.75000000000006

> <JCHEM_REFRACTIVITY>
229.0594000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-Oxo-OPC4-CoA

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
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HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   65  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   66                                                  
CONECT    6    5    7   67                                                  
CONECT    7    6   22                                                       
CONECT    8    9   20                                                       
CONECT    9    8   23                                                       
CONECT   10   11   25                                                       
CONECT   11   10   38                                                       
CONECT   12   13   37                                                       
CONECT   13   12   65                                                       
CONECT   14   20   21                                                       
CONECT   15   21   26                                                       
CONECT   16   24   57                                                       
CONECT   17   35   58                                                       
CONECT   18   39   40                                                       
CONECT   19   41   42                                                       
CONECT   20    8   14   22   68                                             
CONECT   21   14   15   43                                                  
CONECT   22    7   20   23   69                                             
CONECT   23    9   22   44                                                  
CONECT   24   16   29   59   70                                             
CONECT   25   10   37   45                                                  
CONECT   26   15   46   65                                                  
CONECT   27   31   32   41                                                  
CONECT   28   29   34   47   71                                             
CONECT   29   24   28   60   72                                             
CONECT   30   33   35   48   73                                             
CONECT   31   27   36   39                                                  
CONECT   32   27   40   42                                                  
CONECT   33   30   38   49                                                  
CONECT   34   28   42   59   74                                             
CONECT   35    2    3   17   30                                             
CONECT   36   31                                                            
CONECT   37   12   25                                                       
CONECT   38   11   33                                                       
CONECT   39   18   31                                                       
CONECT   40   18   32                                                       
CONECT   41   19   27                                                       
CONECT   42   19   32   34                                                  
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
CONECT   48   30                                                            
CONECT   49   33                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   64                                                            
CONECT   56   64                                                            
CONECT   57   16   63                                                       
CONECT   58   17   64                                                       
CONECT   59   24   34                                                       
CONECT   60   29   62                                                       
CONECT   61   63   64                                                       
CONECT   62   50   51   52   60                                             
CONECT   63   53   54   57   61                                             
CONECT   64   55   56   58   61                                             
CONECT   65   13   26                                                       
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

Synonyms

Not Available

Molecular Formula

C₃₅H₅₄N₇O₁₉P₃S

Average Mass

1001.825

Monoisotopic Mass

1001.240802807

IUPAC Name

4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-(2-{[2-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

3-Oxo-OPC4-CoA

CAS Registry Number

Not Available

SMILES

CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1

InChI Key

QGJLCXXJEFRWHP-ZRHHFSRKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-oxo-acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Cyclic ketone
Carbothioic s-ester
Secondary alcohol
Ketone
Carboxamide group
Thiocarboxylic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic molecule (CHEBI:80459 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.43 g/L	ALOGPS
logP	1.09	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	404.75 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	229.06 m³·mol⁻¹	ChemAxon
Polarizability	93.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Other Exposures

Source Type	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

23724725

PDB ID

Not Available

ChEBI ID

80459

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for 3-Oxo-OPC4-CoA (MMDBc0030004)

MOL for #<Metabolite:0x00007f9230021fd8>

3D MOL for #<Metabolite:0x00007f9230021fd8>

3D SDF for #<Metabolite:0x00007f9230021fd8>

3D-SDF for #<Metabolite:0x00007f9230021fd8>

PDB for #<Metabolite:0x00007f9230021fd8>

3D PDB for #<Metabolite:0x00007f9230021fd8>

SMILES for #<Metabolite:0x00007f9230021fd8>

INCHI for #<Metabolite:0x00007f9230021fd8>

Structure for #<Metabolite:0x00007f9230021fd8>

3D Structure for #<Metabolite:0x00007f9230021fd8>