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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:29:53 UTC

Update Date

2021-09-24 12:29:53 UTC

HMDB ID

HMDB0304798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Coenzyme B

Description

3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304798
     RDKit          3D
Coenzyme B
 43 42  0  0  0  0  0  0  0  0999 V2000
   -2.9873   -0.5118    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -1.0022    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.9313    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -1.3863   -0.7865 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5088   -2.6019   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -0.6320   -0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.3810   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.5478    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.6081    1.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.5447    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.1489    2.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    1.3509    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.1297   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0795   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.7096   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.6304   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.2233   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    0.8081    0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -2.0980   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -1.8432   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.9262   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -0.4862    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.2396    3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    0.5249    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.1333    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -1.1805    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.5344   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -2.4319    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    2.1130    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    2.0298    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.6382   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    2.7318    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    2.7888   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.4775    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.5047   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.4110   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    2.2967   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.0456   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.0163   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.7763   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -1.0275   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.1986    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -3.7124   -0.4869 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  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END


  Mrv1652304032019062D          

 21 20  0  0  0  0            999 V2000
    6.5408   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    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
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  4  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OP(O)(O)=O)C(N=C(O)CCCCCCS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)

> <INCHI_KEY>
JBJSVEVEEGOEBZ-UHFFFAOYSA-N

> <FORMULA>
C11H22NO7PS

> <MOLECULAR_WEIGHT>
343.33

> <EXACT_MASS>
343.085460224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.271356759002416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-hydroxy-7-sulfanylheptylidene)amino]-3-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.2390144692481284

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.9018975137203884

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2915695266794334

> <JCHEM_PKA_STRONGEST_BASIC>
0.3718179882366659

> <JCHEM_POLAR_SURFACE_AREA>
136.65

> <JCHEM_REFRACTIVITY>
78.28639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coenzyme B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304798
     RDKit          3D
Coenzyme B
 43 42  0  0  0  0  0  0  0  0999 V2000
   -2.9873   -0.5118    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -1.0022    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.9313    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -1.3863   -0.7865 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5088   -2.6019   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -0.6320   -0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.3810   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.5478    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.6081    1.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.5447    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.1489    2.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    1.3509    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.1297   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0795   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.7096   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.6304   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.2233   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    0.8081    0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -2.0980   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -1.8432   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.9262   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -0.4862    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.2396    3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    0.5249    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.1333    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -1.1805    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.5344   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -2.4319    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    2.1130    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    2.0298    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.6382   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    2.7318    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    2.7888   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.4775    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.5047   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.4110   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    2.2967   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.0456   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.0163   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.7763   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -1.0275   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.1986    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -3.7124   -0.4869 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  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      12.209  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.876   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.542   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       8.208   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.542   3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.209   3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.211  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      15.647   1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.107  -1.334   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.543   0.770   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      14.877   0.000   0.000  0.00  0.00           P+0
HETATM   21  S   UNK     0      -1.127   0.000   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   21                                                       
CONECT    8    1   10   19                                                  
CONECT    9    6   12   13                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10   14   15                                                  
CONECT   12    9   10                                                       
CONECT   13    9                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18   20                                                            
CONECT   19    8   20                                                       
CONECT   20   16   17   18   19                                             
CONECT   21    7                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0304798
HETATM    1  C1  UNL     1      -2.987  -0.512   2.493  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.559  -1.002   1.127  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.459  -1.931   0.611  1.00  0.00           O  
HETATM    4  P1  UNL     1      -4.221  -1.386  -0.787  1.00  0.00           P  
HETATM    5  O2  UNL     1      -4.509  -2.602  -1.647  1.00  0.00           O  
HETATM    6  O3  UNL     1      -5.702  -0.632  -0.442  1.00  0.00           O  
HETATM    7  O4  UNL     1      -3.189  -0.381  -1.632  1.00  0.00           O  
HETATM    8  C3  UNL     1      -1.148  -1.548   1.162  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.227  -0.608   1.687  1.00  0.00           N  
HETATM   10  C4  UNL     1       0.119   0.545   1.345  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.107   1.149   2.184  1.00  0.00           O  
HETATM   12  C5  UNL     1      -0.350   1.351   0.213  1.00  0.00           C  
HETATM   13  C6  UNL     1       0.843   2.130  -0.373  1.00  0.00           C  
HETATM   14  C7  UNL     1       1.846   1.080  -0.834  1.00  0.00           C  
HETATM   15  C8  UNL     1       3.077   1.710  -1.414  1.00  0.00           C  
HETATM   16  C9  UNL     1       4.022   0.630  -1.862  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.413  -0.223  -0.692  1.00  0.00           C  
HETATM   18  S1  UNL     1       5.222   0.808   0.581  1.00  0.00           S  
HETATM   19  C11 UNL     1      -0.698  -2.098  -0.128  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.434  -1.843  -0.597  1.00  0.00           O  
HETATM   21  O7  UNL     1      -1.524  -2.926  -0.874  1.00  0.00           O  
HETATM   22  H1  UNL     1      -4.076  -0.486   2.617  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.553  -1.240   3.232  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.595   0.525   2.684  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.593  -0.133   0.455  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.192  -1.180   0.219  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.596   0.534  -1.670  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.192  -2.432   1.915  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.008   2.113   2.448  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.174   2.030   0.431  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.681   0.638  -0.603  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.264   2.732   0.464  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.525   2.789  -1.195  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.069   0.477   0.051  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.282   0.505  -1.628  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.814   2.411  -2.232  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.585   2.297  -0.607  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.946   1.046  -2.326  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.467  -0.016  -2.588  1.00  0.00           H  
HETATM   40  H19 UNL     1       3.598  -0.776  -0.215  1.00  0.00           H  
HETATM   41  H20 UNL     1       5.146  -1.028  -1.013  1.00  0.00           H  
HETATM   42  H21 UNL     1       6.464   1.199   0.043  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.024  -3.712  -0.487  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    8   25
CONECT    3    4
CONECT    4    5    5    6    7
CONECT    6   26
CONECT    7   27
CONECT    8    9   19   28
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   42
CONECT   19   20   20   21
CONECT   21   43
END

HMDB0304798
     RDKit          3D
Coenzyme B
 43 42  0  0  0  0  0  0  0  0999 V2000
   -2.9873   -0.5118    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -1.0022    1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.9313    0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -1.3863   -0.7865 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.5088   -2.6019   -1.6468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -0.6320   -0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -0.3810   -1.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.5478    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.6081    1.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.5447    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.1489    2.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    1.3509    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.1297   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0795   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.7096   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    0.6304   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.2233   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    0.8081    0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -2.0980   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4338   -1.8432   -0.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.9262   -0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -0.4862    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -1.2396    3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    0.5249    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.1333    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1915   -1.1805    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.5344   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -2.4319    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    2.1130    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    2.0298    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.6382   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    2.7318    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    2.7888   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.4775    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.5047   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.4110   -2.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    2.2967   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.0456   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -0.0163   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.7763   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460   -1.0275   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    1.1986    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -3.7124   -0.4869 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  2  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Phosphonooxy-2-(7-sulfanylheptanoylamino)butanoate	Generator
3-Phosphonooxy-2-(7-sulphanylheptanoylamino)butanoate	Generator
3-Phosphonooxy-2-(7-sulphanylheptanoylamino)butanoic acid	Generator

Chemical Formula

C₁₁H₂₂NO₇PS

Average Molecular Weight

343.33

Monoisotopic Molecular Weight

343.085460224

IUPAC Name

2-[(1-hydroxy-7-sulfanylheptylidene)amino]-3-(phosphonooxy)butanoic acid

Traditional Name

coenzyme B

CAS Registry Number

Not Available

SMILES

CC(OP(O)(O)=O)C(N=C(O)CCCCCCS)C(O)=O

InChI Identifier

InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)

InChI Key

JBJSVEVEEGOEBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Phosphoethanolamine
Monoalkyl phosphate
Fatty amide
N-acyl-amine
Organic phosphoric acid derivative
Fatty acyl
Fatty acid
Alkyl phosphate
Phosphoric acid ester
Carboxamide group
Secondary carboxylic acid amide
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.51	ALOGPS
logP	1.24	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
pKa (Strongest Basic)	0.37	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.65 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.29 m³·mol⁻¹	ChemAxon
Polarizability	33.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	175.745	32859911
AllCCS	[M+H-H2O]+	173.205	32859911
AllCCS	[M+Na]+	178.756	32859911
AllCCS	[M+NH4]+	178.086	32859911
AllCCS	[M-H]-	173.802	32859911
AllCCS	[M+Na-2H]-	174.721	32859911
AllCCS	[M+HCOO]-	175.853	32859911
DeepCCS	[M+H]+	169.089	30932474
DeepCCS	[M-H]-	166.731	30932474
DeepCCS	[M-2H]-	199.618	30932474
DeepCCS	[M+Na]+	175.183	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coenzyme B,3TMS,isomer #1	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2672.5	Semi standard non polar	33892256
Coenzyme B,3TMS,isomer #1	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2559.1	Standard non polar	33892256
Coenzyme B,3TMS,isomer #1	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3330.0	Standard polar	33892256
Coenzyme B,3TMS,isomer #2	CC(OP(=O)(O)O)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2743.1	Semi standard non polar	33892256
Coenzyme B,3TMS,isomer #2	CC(OP(=O)(O)O)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2696.9	Standard non polar	33892256
Coenzyme B,3TMS,isomer #2	CC(OP(=O)(O)O)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3783.4	Standard polar	33892256
Coenzyme B,3TMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O	2708.8	Semi standard non polar	33892256
Coenzyme B,3TMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O	2586.1	Standard non polar	33892256
Coenzyme B,3TMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O	3304.6	Standard polar	33892256
Coenzyme B,3TMS,isomer #4	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2779.8	Semi standard non polar	33892256
Coenzyme B,3TMS,isomer #4	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2702.2	Standard non polar	33892256
Coenzyme B,3TMS,isomer #4	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3689.6	Standard polar	33892256
Coenzyme B,3TMS,isomer #5	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS)C(=O)O[Si](C)(C)C	2717.2	Semi standard non polar	33892256
Coenzyme B,3TMS,isomer #5	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS)C(=O)O[Si](C)(C)C	2608.0	Standard non polar	33892256
Coenzyme B,3TMS,isomer #5	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS)C(=O)O[Si](C)(C)C	3288.1	Standard polar	33892256
Coenzyme B,3TMS,isomer #6	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2779.7	Semi standard non polar	33892256
Coenzyme B,3TMS,isomer #6	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2692.1	Standard non polar	33892256
Coenzyme B,3TMS,isomer #6	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3671.2	Standard polar	33892256
Coenzyme B,3TMS,isomer #7	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O	2803.0	Semi standard non polar	33892256
Coenzyme B,3TMS,isomer #7	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O	2762.5	Standard non polar	33892256
Coenzyme B,3TMS,isomer #7	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O	3537.6	Standard polar	33892256
Coenzyme B,4TMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2674.0	Semi standard non polar	33892256
Coenzyme B,4TMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2611.5	Standard non polar	33892256
Coenzyme B,4TMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3140.7	Standard polar	33892256
Coenzyme B,4TMS,isomer #2	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2765.7	Semi standard non polar	33892256
Coenzyme B,4TMS,isomer #2	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2678.7	Standard non polar	33892256
Coenzyme B,4TMS,isomer #2	CC(OP(=O)(O)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3336.8	Standard polar	33892256
Coenzyme B,4TMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2790.0	Semi standard non polar	33892256
Coenzyme B,4TMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2705.3	Standard non polar	33892256
Coenzyme B,4TMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	3293.8	Standard polar	33892256
Coenzyme B,4TMS,isomer #4	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2783.7	Semi standard non polar	33892256
Coenzyme B,4TMS,isomer #4	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2723.1	Standard non polar	33892256
Coenzyme B,4TMS,isomer #4	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3289.7	Standard polar	33892256
Coenzyme B,5TMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2779.6	Semi standard non polar	33892256
Coenzyme B,5TMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2689.5	Standard non polar	33892256
Coenzyme B,5TMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3014.8	Standard polar	33892256
Coenzyme B,3TBDMS,isomer #1	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3307.0	Semi standard non polar	33892256
Coenzyme B,3TBDMS,isomer #1	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3090.6	Standard non polar	33892256
Coenzyme B,3TBDMS,isomer #1	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3528.5	Standard polar	33892256
Coenzyme B,3TBDMS,isomer #2	CC(OP(=O)(O)O)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3416.2	Semi standard non polar	33892256
Coenzyme B,3TBDMS,isomer #2	CC(OP(=O)(O)O)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3212.2	Standard non polar	33892256
Coenzyme B,3TBDMS,isomer #2	CC(OP(=O)(O)O)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3836.5	Standard polar	33892256
Coenzyme B,3TBDMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O	3333.8	Semi standard non polar	33892256
Coenzyme B,3TBDMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O	3074.2	Standard non polar	33892256
Coenzyme B,3TBDMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O	3533.2	Standard polar	33892256
Coenzyme B,3TBDMS,isomer #4	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3458.1	Semi standard non polar	33892256
Coenzyme B,3TBDMS,isomer #4	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3191.5	Standard non polar	33892256
Coenzyme B,3TBDMS,isomer #4	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3796.7	Standard polar	33892256
Coenzyme B,3TBDMS,isomer #5	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS)C(=O)O[Si](C)(C)C(C)(C)C	3333.9	Semi standard non polar	33892256
Coenzyme B,3TBDMS,isomer #5	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS)C(=O)O[Si](C)(C)C(C)(C)C	3138.2	Standard non polar	33892256
Coenzyme B,3TBDMS,isomer #5	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS)C(=O)O[Si](C)(C)C(C)(C)C	3531.4	Standard polar	33892256
Coenzyme B,3TBDMS,isomer #6	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3474.1	Semi standard non polar	33892256
Coenzyme B,3TBDMS,isomer #6	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3248.9	Standard non polar	33892256
Coenzyme B,3TBDMS,isomer #6	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3813.6	Standard polar	33892256
Coenzyme B,3TBDMS,isomer #7	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O	3463.8	Semi standard non polar	33892256
Coenzyme B,3TBDMS,isomer #7	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O	3251.1	Standard non polar	33892256
Coenzyme B,3TBDMS,isomer #7	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O	3739.9	Standard polar	33892256
Coenzyme B,4TBDMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3489.1	Semi standard non polar	33892256
Coenzyme B,4TBDMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3259.4	Standard non polar	33892256
Coenzyme B,4TBDMS,isomer #1	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3455.7	Standard polar	33892256
Coenzyme B,4TBDMS,isomer #2	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3636.1	Semi standard non polar	33892256
Coenzyme B,4TBDMS,isomer #2	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3304.9	Standard non polar	33892256
Coenzyme B,4TBDMS,isomer #2	CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3539.5	Standard polar	33892256
Coenzyme B,4TBDMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3662.6	Semi standard non polar	33892256
Coenzyme B,4TBDMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3269.2	Standard non polar	33892256
Coenzyme B,4TBDMS,isomer #3	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(CCCCCCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3538.0	Standard polar	33892256
Coenzyme B,4TBDMS,isomer #4	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3671.4	Semi standard non polar	33892256
Coenzyme B,4TBDMS,isomer #4	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3373.5	Standard non polar	33892256
Coenzyme B,4TBDMS,isomer #4	CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(N=C(O)CCCCCCS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3567.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 10V, Positive-QTOF	splash10-0002-0190000000-3e9fa5be81fd0ca12351	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 20V, Positive-QTOF	splash10-0udj-1690000000-798cc14aafcf9cd046df	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 40V, Positive-QTOF	splash10-0udi-3950000000-96acb443608406537742	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 10V, Negative-QTOF	splash10-0005-9167000000-2901239bc83f26b0a141	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 20V, Negative-QTOF	splash10-004i-9351000000-2202c8f955e3db637865	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 40V, Negative-QTOF	splash10-004i-9000000000-190751b3fd5f78ec631b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 10V, Positive-QTOF	splash10-0002-0393000000-8a6b85831bebd78b11e9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 20V, Positive-QTOF	splash10-0002-1951000000-225e3648d43e93d0bc62	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 40V, Positive-QTOF	splash10-02ta-8920000000-2744d5bf356b52c1af07	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 10V, Negative-QTOF	splash10-002e-9005000000-cbff6cfc156d5d7f0ba3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 20V, Negative-QTOF	splash10-004i-9000000000-486cdec2cf0daeee7163	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coenzyme B 40V, Negative-QTOF	splash10-004i-9000000000-6dcc0f070b1a540b9349	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB098381

KNApSAcK ID

Not Available

Chemspider ID

343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

350

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Coenzyme B (HMDB0304798)

MOL for HMDB0304798 (Coenzyme B)

3D MOL for HMDB0304798 (Coenzyme B)

3D SDF for HMDB0304798 (Coenzyme B)

3D-SDF for HMDB0304798 (Coenzyme B)

PDB for HMDB0304798 (Coenzyme B)

3D PDB for HMDB0304798 (Coenzyme B)

SMILES for HMDB0304798 (Coenzyme B)

INCHI for HMDB0304798 (Coenzyme B)

Structure for HMDB0304798 (Coenzyme B)

3D Structure for HMDB0304798 (Coenzyme B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra