MiMeDB: Showing metabocard for 3-Oxo-OPC6-CoA (MMDBc0030005)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:50:20 UTC

Update Date

2022-08-31 17:38:36 UTC

Metabolite ID

MMDBc0030005

Metabolite Identification

Common Name

3-Oxo-OPC6-CoA

Description

3-oxo-opc6-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          

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M  END


  Mrv0541 08131209252D          

 76 79  0  0  0  0            999 V2000
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 25 24  1  0  0  0  0
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 27 13  1  0  0  0  0
 28 17  1  0  0  0  0
 31 26  1  0  0  0  0
 31 30  1  0  0  0  0
 33 29  2  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 30  1  0  0  0  0
 37  2  1  0  0  0  0
 37  3  1  0  0  0  0
 37 19  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 15  1  4  0  0  0
 39 27  2  0  0  0  0
 40 14  1  4  0  0  0
 40 35  2  0  0  0  0
 41 20  2  0  0  0  0
 41 33  1  0  0  0  0
 42 20  1  0  0  0  0
 42 34  2  0  0  0  0
 43 21  2  0  0  0  0
 43 29  1  0  0  0  0
 44 21  1  0  0  0  0
 44 34  1  0  0  0  0
 36 44  1  6  0  0  0
 45 23  2  0  0  0  0
 46 25  2  0  0  0  0
 47 27  1  0  0  0  0
 48 28  2  0  0  0  0
 30 49  1  1  0  0  0
 50 32  1  0  0  0  0
 51 35  1  0  0  0  0
 59 18  1  0  0  0  0
 60 19  1  0  0  0  0
 61 26  1  0  0  0  0
 61 36  1  0  0  0  0
 31 62  1  1  0  0  0
 64 52  1  0  0  0  0
 64 53  1  0  0  0  0
 64 54  2  0  0  0  0
 64 62  1  0  0  0  0
 65 55  1  0  0  0  0
 65 56  2  0  0  0  0
 65 59  1  0  0  0  0
 65 63  1  0  0  0  0
 66 57  1  0  0  0  0
 66 58  2  0  0  0  0
 66 60  1  0  0  0  0
 66 63  1  0  0  0  0
 67 16  1  0  0  0  0
 67 28  1  0  0  0  0
 68  5  1  0  0  0  0
 69  6  1  0  0  0  0
 22 70  1  1  0  0  0
 24 71  1  1  0  0  0
 26 72  1  1  0  0  0
 30 73  1  6  0  0  0
 31 74  1  6  0  0  0
 75 32  1  0  0  0  0
 36 76  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030005

> <DATABASE_NAME>
MIME

> <SMILES>
CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CCCC(=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/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1

> <INCHI_KEY>
ADGIRVMSHGGGHU-VITLBFIYSA-N

> <FORMULA>
C37H58N7O19P3S

> <MOLECULAR_WEIGHT>
1029.878

> <EXACT_MASS>
1029.272102935

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
97.9702057736027

> <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-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
-0.5393762168760758

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8851574015711714

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207238139028519

> <JCHEM_PKA_STRONGEST_BASIC>
4.792622677593535

> <JCHEM_POLAR_SURFACE_AREA>
404.75000000000006

> <JCHEM_REFRACTIVITY>
238.26140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-Oxo-OPC6-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    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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   65  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   66  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   67  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+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
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   37                                                            
CONECT    3   37                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   68                                                  
CONECT    6    5   10   69                                                  
CONECT    7    8    9                                                       
CONECT    8    7   22                                                       
CONECT    9    7   23                                                       
CONECT   10    6   24                                                       
CONECT   11   12   22                                                       
CONECT   12   11   25                                                       
CONECT   13   14   27                                                       
CONECT   14   13   40                                                       
CONECT   15   16   39                                                       
CONECT   16   15   67                                                       
CONECT   17   23   28                                                       
CONECT   18   26   59                                                       
CONECT   19   37   60                                                       
CONECT   20   41   42                                                       
CONECT   21   43   44                                                       
CONECT   22    8   11   24   70                                             
CONECT   23    9   17   45                                                  
CONECT   24   10   22   25   71                                             
CONECT   25   12   24   46                                                  
CONECT   26   18   31   61   72                                             
CONECT   27   13   39   47                                                  
CONECT   28   17   48   67                                                  
CONECT   29   33   34   43                                                  
CONECT   30   31   36   49   73                                             
CONECT   31   26   30   62   74                                             
CONECT   32   35   37   50   75                                             
CONECT   33   29   38   41                                                  
CONECT   34   29   42   44                                                  
CONECT   35   32   40   51                                                  
CONECT   36   30   44   61   76                                             
CONECT   37    2    3   19   32                                             
CONECT   38   33                                                            
CONECT   39   15   27                                                       
CONECT   40   14   35                                                       
CONECT   41   20   33                                                       
CONECT   42   20   34                                                       
CONECT   43   21   29                                                       
CONECT   44   21   34   36                                                  
CONECT   45   23                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   30                                                            
CONECT   50   32                                                            
CONECT   51   35                                                            
CONECT   52   64                                                            
CONECT   53   64                                                            
CONECT   54   64                                                            
CONECT   55   65                                                            
CONECT   56   65                                                            
CONECT   57   66                                                            
CONECT   58   66                                                            
CONECT   59   18   65                                                       
CONECT   60   19   66                                                       
CONECT   61   26   36                                                       
CONECT   62   31   64                                                       
CONECT   63   65   66                                                       
CONECT   64   52   53   54   62                                             
CONECT   65   55   56   59   63                                             
CONECT   66   57   58   60   63                                             
CONECT   67   16   28                                                       
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₅₈N₇O₁₉P₃S

Average Mass

1029.878

Monoisotopic Mass

1029.272102935

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-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid

Traditional Name

3-Oxo-OPC6-CoA

CAS Registry Number

Not Available

SMILES

CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CCCC(=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/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1

InChI Key

ADGIRVMSHGGGHU-VITLBFIYSA-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:80455 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.87 g/L	ALOGPS
logP	1.5	ALOGPS
logP	-0.54	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	29	ChemAxon
Refractivity	238.26 m³·mol⁻¹	ChemAxon
Polarizability	97.97 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4907310200-7b056d03a6b57ffd178f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1916120000-e79e8b86aefb8158f2ae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2903100000-0e5474b470dab9d90e89	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-040r-9560321300-99f872cd304b1c6a4818	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-5930200000-be211afb63fe354eed57	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-6900100000-363c2af46d9b7d9773a3	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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

Not Available

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

23724721

PDB ID

Not Available

ChEBI ID

80455

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-OPC6-CoA (MMDBc0030005)

MOL for #<Metabolite:0x00007fecf4d44930>

3D MOL for #<Metabolite:0x00007fecf4d44930>

3D SDF for #<Metabolite:0x00007fecf4d44930>

3D-SDF for #<Metabolite:0x00007fecf4d44930>

PDB for #<Metabolite:0x00007fecf4d44930>

3D PDB for #<Metabolite:0x00007fecf4d44930>

SMILES for #<Metabolite:0x00007fecf4d44930>

INCHI for #<Metabolite:0x00007fecf4d44930>

Structure for #<Metabolite:0x00007fecf4d44930>

3D Structure for #<Metabolite:0x00007fecf4d44930>