Showing metabocard for Ferrocytochrome c (MMDBc0031770)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:48:39 UTC
Update Date2024-09-29 07:51:11 UTC
Metabolite IDMMDBc0031770
Metabolite Identification
Common NameFerrocytochrome c
DescriptionCytochromes of the c type that are found in eukaryotic MITOCHONDRIA. They serve as redox intermediates that accept electrons from MITOCHONDRIAL ELECTRON TRANSPORT COMPLEX III and transfer them to MITOCHONDRIAL ELECTRON TRANSPORT COMPLEX IV.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46e066db58>


  Mrv1652305052017392D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e066db58>

HMDB0029603
     RDKit          3D
Pentane
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.2996    0.4840    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    0.4077   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -0.6421    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.8450   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.3901    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.2419   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    1.5355   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.2747    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.0811   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.3858   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.6016    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.4304    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -1.6062    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.2435   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.1172   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.0718   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.8626    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46e066db58>


  Mrv1652305052017392D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031770

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
OFBQJSOFQDEBGM-UHFFFAOYSA-N

> <FORMULA>
C5H12

> <MOLECULAR_WEIGHT>
72.1488

> <EXACT_MASS>
72.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.266676947682711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentane

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.686569227666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.8072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46e066db58>

HMDB0029603
     RDKit          3D
Pentane
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.2996    0.4840    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    0.4077   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -0.6421    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -0.8450   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    0.3901    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.2419   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    1.5355   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.2747    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.0811   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.3858   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -1.6016    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -0.4304    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -1.6062    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.2435   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.1172   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    0.0718   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.8626    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
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PDB for #<Metabolite:0x00007f46e066db58>

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007f46e066db58>

COMPND    HMDB0029603
HETATM    1  C1  UNL     1       2.300   0.484   0.109  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.878   0.408  -0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.157  -0.642   0.342  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.267  -0.845  -0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.111   0.390   0.031  1.00  0.00           C  
HETATM    6  H1  UNL     1       2.963  -0.242  -0.400  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.654   1.535  -0.036  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.328   0.275   1.177  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.002   0.081  -1.510  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.406   1.386  -0.460  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.690  -1.602   0.178  1.00  0.00           H  
HETATM   12  H7  UNL     1       0.210  -0.430   1.429  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.705  -1.606   0.599  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.357  -1.243  -1.100  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.942   1.117  -0.789  1.00  0.00           H  
HETATM   16  H11 UNL     1      -3.174   0.072  -0.065  1.00  0.00           H  
HETATM   17  H12 UNL     1      -2.032   0.863   1.039  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5   15   16   17
END
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SMILES for #<Metabolite:0x00007f46e066db58>

CCCCC
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INCHI for #<Metabolite:0x00007f46e066db58>

InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
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Synonyms
ValueSource
CH3-[CH2]3-CH3ChEBI
N-PentaneChEBI
PentanChEBI
R-601ChEBI
PentaneMeSH
Molecular FormulaC5H12
Average Mass72.1488
Monoisotopic Mass72.093900384
IUPAC Namepentane
Traditional Namepentane
CAS Registry NumberNot Available
SMILES
CCCCC
InChI Identifier
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChI KeyOFBQJSOFQDEBGM-UHFFFAOYSA-N