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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:29 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032888

Secondary Accession Numbers

HMDB32888

Metabolite Identification

Common Name

Acetyl vitamin K5

Description

Acetyl vitamin K5 belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review very few articles have been published on Acetyl vitamin K5.

Structure

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

HMDB0032888
     RDKit          3D
Acetyl vitamin K5
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4581   -0.3035   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.7841   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.9924   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.1478   -0.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.1161   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.3791   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -1.6451   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -3.0466   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -0.5977    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.7790    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.6867    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    1.7343    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    3.0284    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    3.2818    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.2453    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.9441    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.7971   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.5169    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -0.8861   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.1640    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -2.2348   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -3.5202    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -3.6194   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -3.0327   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.7101    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    1.5107    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    3.8456    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    4.2794    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.4988    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END


  Mrv0541 02241216192D          

 16 17  0  0  0  0            999 V2000
    0.6566   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    1.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032888

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO2/c1-8-7-12(14-9(2)15)10-5-3-4-6-11(10)13(8)16/h3-7,16H,1-2H3,(H,14,15)

> <INCHI_KEY>
WBCVLLLKWZXXBK-UHFFFAOYSA-N

> <FORMULA>
C13H13NO2

> <MOLECULAR_WEIGHT>
215.2478

> <EXACT_MASS>
215.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.33218850638704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.410289007666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.238816775266113

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464442309345594

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4019535709488515

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
64.39330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032888
     RDKit          3D
Acetyl vitamin K5
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4581   -0.3035   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.7841   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.9924   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.1478   -0.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.1161   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.3791   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -1.6451   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -3.0466   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -0.5977    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.7790    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.6867    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    1.7343    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    3.0284    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    3.2818    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.2453    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.9441    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.7971   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.5169    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -0.8861   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.1640    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -2.2348   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -3.5202    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -3.6194   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -3.0327   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.7101    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    1.5107    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    3.8456    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    4.2794    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.4988    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.226  -2.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.001  -2.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.379  -2.147   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.379  -0.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   0.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.226  -0.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.606   0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.606   1.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.226   2.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.152   1.686   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.379   2.453   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.759   1.840   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.986   2.913   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.986  -0.459   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.986   2.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.373   0.461   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032888
HETATM    1  C1  UNL     1       4.458  -0.303  -0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.033  -0.784  -0.381  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.836  -1.992  -0.579  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.011   0.148  -0.134  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.628  -0.116  -0.071  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.110  -1.379  -0.254  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.247  -1.645  -0.193  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.763  -3.047  -0.400  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.088  -0.598   0.059  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.460  -0.779   0.136  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.617   0.687   0.250  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.478   1.734   0.504  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.089   3.028   0.702  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.740   3.282   0.639  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.175   2.245   0.383  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.263   0.944   0.187  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.509   0.797  -0.560  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.888  -0.517   0.592  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.981  -0.886  -1.172  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.305   1.164   0.022  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.757  -2.235  -0.457  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.038  -3.520   0.561  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.994  -3.619  -0.959  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.670  -3.033  -1.045  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.829  -1.710   0.001  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.533   1.511   0.548  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.767   3.846   0.900  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.331   4.279   0.784  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.220   2.499   0.345  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   20
CONECT    5    6    6   16
CONECT    6    7   21
CONECT    7    8    9    9
CONECT    8   22   23   24
CONECT    9   10   11
CONECT   10   25
CONECT   11   12   12   16
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16   29
END

HMDB0032888
     RDKit          3D
Acetyl vitamin K5
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4581   -0.3035   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.7841   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -1.9924   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.1478   -0.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -0.1161   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.3791   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -1.6451   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -3.0466   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -0.5977    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.7790    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.6867    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    1.7343    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    3.0284    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    3.2818    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.2453    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    0.9441    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092    0.7971   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -0.5169    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -0.8861   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.1640    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -2.2348   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -3.5202    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -3.6194   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -3.0327   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.7101    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    1.5107    0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    3.8456    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    4.2794    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.4988    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  5  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-acetamido-2-Methyl-1-naphthol	HMDB
Acetyl-vitamin K5	HMDB
K-Vitrat	HMDB
Kavitrat	HMDB
N-(4-Hydroxy-3-methyl-1-naphthalenyl)-acetamide	HMDB
N-(4-Hydroxy-3-methyl-1-naphthalenyl)acetamide	HMDB
N-(4-Hydroxy-3-methyl-1-naphthyl)acetamide	HMDB
Vitamin K5 N-acetyl analog	HMDB
N-(4-Hydroxy-3-methylnaphthalen-1-yl)ethanimidate	Generator

Chemical Formula

C₁₃H₁₃NO₂

Average Molecular Weight

215.2478

Monoisotopic Molecular Weight

215.094628665

IUPAC Name

N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

Traditional Name

N-(4-hydroxy-3-methylnaphthalen-1-yl)acetamide

CAS Registry Number

523-68-2

SMILES

CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C13H13NO2/c1-8-7-12(14-9(2)15)10-5-3-4-6-11(10)13(8)16/h3-7,16H,1-2H3,(H,14,15)

InChI Key

WBCVLLLKWZXXBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
N-acetylarylamine
N-arylamide
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032888)
Cytoplasm (HMDB: HMDB0032888)

Source

Exogenous

Exogenous (HMDB: HMDB0032888)

Food

Food (HMDB: HMDB0032888)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032888)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 - 210 °C	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
Water Solubility	0.095 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	64.39 m³·mol⁻¹	ChemAxon
Polarizability	23.33 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	151.496	31661259
DarkChem	[M-H]-	147.469	31661259
DeepCCS	[M+H]+	149.028	30932474
DeepCCS	[M-H]-	146.64	30932474
DeepCCS	[M-2H]-	179.939	30932474
DeepCCS	[M+Na]+	155.091	30932474
AllCCS	[M+H]+	146.7	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.6	32859911
AllCCS	[M-H]-	150.1	32859911
AllCCS	[M+Na-2H]-	150.1	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.99 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7528 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1955.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	330.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	113.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	452.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	640.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	819.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	355.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1482.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	432.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	109.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetyl vitamin K5	CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2	3280.4	Standard polar	33892256
Acetyl vitamin K5	CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2	2175.9	Standard non polar	33892256
Acetyl vitamin K5	CC(=O)NC1=CC(C)=C(O)C2=C1C=CC=C2	2231.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetyl vitamin K5,1TMS,isomer #1	CC(=O)NC1=CC(C)=C(O[Si](C)(C)C)C2=CC=CC=C12	2279.5	Semi standard non polar	33892256
Acetyl vitamin K5,1TMS,isomer #2	CC(=O)N(C1=CC(C)=C(O)C2=CC=CC=C12)[Si](C)(C)C	2117.7	Semi standard non polar	33892256
Acetyl vitamin K5,2TMS,isomer #1	CC(=O)N(C1=CC(C)=C(O[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2114.7	Semi standard non polar	33892256
Acetyl vitamin K5,2TMS,isomer #1	CC(=O)N(C1=CC(C)=C(O[Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2083.1	Standard non polar	33892256
Acetyl vitamin K5,1TBDMS,isomer #1	CC(=O)NC1=CC(C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2515.7	Semi standard non polar	33892256
Acetyl vitamin K5,1TBDMS,isomer #2	CC(=O)N(C1=CC(C)=C(O)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2373.2	Semi standard non polar	33892256
Acetyl vitamin K5,2TBDMS,isomer #1	CC(=O)N(C1=CC(C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2580.9	Semi standard non polar	33892256
Acetyl vitamin K5,2TBDMS,isomer #1	CC(=O)N(C1=CC(C)=C(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2488.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl vitamin K5 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1910000000-4c0aa7429f8b4686b8b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl vitamin K5 GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-3190000000-c7becf78d76b6ff49d4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl vitamin K5 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl vitamin K5 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 10V, Positive-QTOF	splash10-01b9-0890000000-21b64b002aebc380c1d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 20V, Positive-QTOF	splash10-00di-0910000000-0450fecc7094a18db75a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 40V, Positive-QTOF	splash10-0ab9-2900000000-ae8024cbc67f244b305e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 10V, Negative-QTOF	splash10-03di-1390000000-29a2edba46ec2101a196	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 20V, Negative-QTOF	splash10-0229-2930000000-450d3e345cf1a313289a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 40V, Negative-QTOF	splash10-0596-8900000000-cd75fc422674c560aa17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 10V, Positive-QTOF	splash10-01b9-0690000000-2dced14d0b53a102b241	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 20V, Positive-QTOF	splash10-0ab9-0910000000-14ad4939e603322e120f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 40V, Positive-QTOF	splash10-0a6r-0900000000-d96fb194c81f62a9e824	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 10V, Negative-QTOF	splash10-03di-0090000000-f768f3e2549f46dbd849	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 20V, Negative-QTOF	splash10-08mi-2950000000-53161013d82c6d84489f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl vitamin K5 40V, Negative-QTOF	splash10-0006-9200000000-14375e26407671c04143	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB010870

KNApSAcK ID

Not Available

Chemspider ID

110587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124103

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Acetyl vitamin K5 (HMDB0032888)

MOL for HMDB0032888 (Acetyl vitamin K5)

3D MOL for HMDB0032888 (Acetyl vitamin K5)

3D SDF for HMDB0032888 (Acetyl vitamin K5)

3D-SDF for HMDB0032888 (Acetyl vitamin K5)

PDB for HMDB0032888 (Acetyl vitamin K5)

3D PDB for HMDB0032888 (Acetyl vitamin K5)

SMILES for HMDB0032888 (Acetyl vitamin K5)

INCHI for HMDB0032888 (Acetyl vitamin K5)

Structure for HMDB0032888 (Acetyl vitamin K5)

3D Structure for HMDB0032888 (Acetyl vitamin K5)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra