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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:44:58 UTC

Update Date

2021-09-26 23:08:25 UTC

HMDB ID

HMDB0254438

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Menatetrenone Epoxide

Description

Menatetrenone Epoxide belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group. Based on a literature review a significant number of articles have been published on Menatetrenone Epoxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Menatetrenone epoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Menatetrenone Epoxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112115452D          

 34 36  0  0  0  0            999 V2000
   -7.7566    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 31  1  0  0  0  0
 10 32  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END

HMDB0254438
     RDKit          3D
Menatetrenone Epoxide
 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112115452D          

 34 36  0  0  0  0            999 V2000
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 14 31  1  0  0  0  0
 10 32  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254438

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3

> <INCHI_KEY>
TUZHANAISKEZFG-UHFFFAOYSA-N

> <FORMULA>
C31H40O3

> <MOLECULAR_WEIGHT>
460.658

> <EXACT_MASS>
460.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.35743463353715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1a-methyl-7a-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
8.005909902666668

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368148124799935

> <JCHEM_POLAR_SURFACE_AREA>
46.67

> <JCHEM_REFRACTIVITY>
144.2385

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1a-methyl-7a-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphtho[2,3-b]oxirene-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254438
     RDKit          3D
Menatetrenone Epoxide
 74 76  0  0  0  0  0  0  0  0999 V2000
    8.0101   -3.2867   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -1.8636   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791   -1.4149   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769   -0.9424   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -1.3671   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.1189    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    0.2765    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.0666    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    0.9427    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.3332    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.8558   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    2.2828   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    3.2600   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.8351   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.0752   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    2.4128    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.6954    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    1.9546    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    0.9066   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    0.1075   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900    0.4408    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    1.6946    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877    0.9422   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863    0.8684    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    0.0252   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029    0.3042   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -1.3961   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5523   -2.3555   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6841   -3.6760   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -4.0306   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -3.0836    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -1.7642    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535   -0.7252    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142   -0.8836    2.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404   -3.8552   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -3.7200    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -3.4771   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808   -2.0734   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8308   -0.3411   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1802   -1.5467   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.0944   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -2.4593   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -0.8731   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -1.6943    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.6213    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    1.7101    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    0.4506    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    1.7888    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    1.9890    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.6006    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -0.7678    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.2004   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.5926   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    3.8388    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    2.8052   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    4.0237   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.9378   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.9962   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.4254   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    3.5018    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.0544    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    1.1117    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    2.1785    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    2.8866    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.8255   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    0.2279   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -0.9675   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625    0.7654    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8258    0.0263    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7529    1.8050    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306   -2.0132   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692   -4.4187   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3805   -5.0459    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006   -3.3337    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 21  1  0
 32 27  1  0
 33 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -14.479   8.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.939   8.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.169   7.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.629   7.026   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.859   5.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.319   5.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.549   4.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.009   4.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.239   3.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.699   3.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.929   1.691   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.389   1.691   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.619   0.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.921   0.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.691  -0.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231  -0.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.231  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.691   1.691   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.929   4.358   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.549   7.026   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.169   9.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28   29                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   17   29   30                                             
CONECT   29   28   17                                                       
CONECT   30   28                                                            
CONECT   31   14                                                            
CONECT   32   10                                                            
CONECT   33    6                                                            
CONECT   34    2                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0254438
HETATM    1  C1  UNL     1       8.010  -3.287  -0.825  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.354  -1.864  -0.682  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.779  -1.415  -0.689  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.377  -0.942  -0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.985  -1.367  -0.533  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.209  -1.119   0.733  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.094   0.276   1.140  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.326   1.067   1.500  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.948   0.943   1.259  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.648   0.333   0.988  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.000   0.856  -0.258  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.745   2.283  -0.233  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.899   3.260  -0.236  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.563   2.835  -0.272  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.718   2.075  -0.350  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.545   2.413   0.861  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.872   1.695   0.839  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.705   1.955   2.060  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.232   0.907  -0.122  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.425   0.107  -0.399  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.590   0.441   0.483  1.00  0.00           C  
HETATM   22  O1  UNL     1      -5.995   1.695   0.349  1.00  0.00           O  
HETATM   23  C22 UNL     1      -6.888   0.942  -0.229  1.00  0.00           C  
HETATM   24  C23 UNL     1      -8.186   0.868   0.597  1.00  0.00           C  
HETATM   25  C24 UNL     1      -6.903   0.025  -1.364  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.803   0.304  -2.574  1.00  0.00           O  
HETATM   27  C25 UNL     1      -7.056  -1.396  -1.000  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.552  -2.355  -1.862  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.684  -3.676  -1.489  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.304  -4.031  -0.213  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.804  -3.084   0.666  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.676  -1.764   0.281  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.153  -0.725   1.169  1.00  0.00           C  
HETATM   34  O3  UNL     1      -6.214  -0.884   2.391  1.00  0.00           O  
HETATM   35  H1  UNL     1       8.940  -3.855  -1.024  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.565  -3.720   0.088  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.358  -3.477  -1.725  1.00  0.00           H  
HETATM   38  H4  UNL     1      10.381  -2.073  -0.040  1.00  0.00           H  
HETATM   39  H5  UNL     1       9.831  -0.341  -0.373  1.00  0.00           H  
HETATM   40  H6  UNL     1      10.180  -1.547  -1.724  1.00  0.00           H  
HETATM   41  H7  UNL     1       7.650   0.094  -0.455  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.866  -2.459  -0.771  1.00  0.00           H  
HETATM   43  H9  UNL     1       5.378  -0.873  -1.356  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.673  -1.694   1.594  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.236  -1.621   0.590  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.043   1.710   2.390  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.165   0.451   1.802  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.497   1.789   0.689  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.971   1.989   1.608  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.930   0.601   1.842  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.618  -0.768   0.961  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.116   0.200  -0.461  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.684   0.593  -1.159  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.982   3.839   0.684  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.849   2.805  -0.531  1.00  0.00           H  
HETATM   56  H22 UNL     1       2.682   4.024  -1.063  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.441   3.938  -0.249  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.574   0.996  -0.452  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.288   2.425  -1.266  1.00  0.00           H  
HETATM   60  H26 UNL     1      -1.704   3.502   0.973  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.977   2.054   1.748  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.323   1.112   2.374  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.951   2.178   2.907  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.286   2.887   1.965  1.00  0.00           H  
HETATM   65  H31 UNL     1      -2.431   0.826  -0.942  1.00  0.00           H  
HETATM   66  H32 UNL     1      -4.693   0.228  -1.486  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.118  -0.968  -0.305  1.00  0.00           H  
HETATM   68  H34 UNL     1      -7.963   0.765   1.672  1.00  0.00           H  
HETATM   69  H35 UNL     1      -8.826   0.026   0.295  1.00  0.00           H  
HETATM   70  H36 UNL     1      -8.753   1.805   0.360  1.00  0.00           H  
HETATM   71  H37 UNL     1      -7.831  -2.013  -2.844  1.00  0.00           H  
HETATM   72  H38 UNL     1      -8.069  -4.419  -2.160  1.00  0.00           H  
HETATM   73  H39 UNL     1      -7.381  -5.046   0.144  1.00  0.00           H  
HETATM   74  H40 UNL     1      -6.501  -3.334   1.669  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    4
CONECT    3   38   39   40
CONECT    4    5   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8    9    9
CONECT    8   46   47   48
CONECT    9   10   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   14   14
CONECT   13   54   55   56
CONECT   14   15   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   19   19
CONECT   18   62   63   64
CONECT   19   20   65
CONECT   20   21   66   67
CONECT   21   22   23   33
CONECT   22   23
CONECT   23   24   25
CONECT   24   68   69   70
CONECT   25   26   26   27
CONECT   27   28   28   32
CONECT   28   29   71
CONECT   29   30   30   72
CONECT   30   31   73
CONECT   31   32   32   74
CONECT   32   33
CONECT   33   34   34
END

HMDB0254438
     RDKit          3D
Menatetrenone Epoxide
 74 76  0  0  0  0  0  0  0  0999 V2000
    8.0101   -3.2867   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542   -1.8636   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791   -1.4149   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769   -0.9424   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848   -1.3671   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.1189    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    0.2765    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.0666    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    0.9427    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478    0.3332    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.8558   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    2.2828   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    3.2600   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.8351   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    2.0752   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453    2.4128    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    1.6954    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    1.9546    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    0.9066   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    0.1075   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900    0.4408    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952    1.6946    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877    0.9422   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863    0.8684    0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9028    0.0252   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8029    0.3042   -2.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -1.3961   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5523   -2.3555   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6841   -3.6760   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040   -4.0306   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8040   -3.0836    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6761   -1.7642    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535   -0.7252    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2142   -0.8836    2.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9404   -3.8552   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   -3.7200    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -3.4771   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808   -2.0734   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8308   -0.3411   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1802   -1.5467   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6503    0.0944   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -2.4593   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784   -0.8731   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -1.6943    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358   -1.6213    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    1.7101    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    0.4506    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    1.7888    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710    1.9890    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.6006    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -0.7678    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    0.2004   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.5926   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    3.8388    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    2.8052   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    4.0237   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    3.9378   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.9962   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.4254   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    3.5018    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.0544    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    1.1117    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    2.1785    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    2.8866    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.8255   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929    0.2279   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -0.9675   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625    0.7654    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8258    0.0263    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7529    1.8050    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8306   -2.0132   -2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0692   -4.4187   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3805   -5.0459    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006   -3.3337    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 21  1  0
 32 27  1  0
 33 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₃

Average Molecular Weight

460.658

Monoisotopic Molecular Weight

460.297745148

IUPAC Name

1a-methyl-7a-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione

Traditional Name

1a-methyl-7a-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphtho[2,3-b]oxirene-2,7-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O

InChI Identifier

InChI=1S/C31H40O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3

InChI Key

TUZHANAISKEZFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Menaquinones

Alternative Parents

Substituents

Menaquinone
Diterpenoid
Naphthoquinone
Naphthalene
Tetralin
Aryl alkyl ketone
Aryl ketone
Quinone
Benzenoid
Ketone
Organoheterocyclic compound
Dialkyl ether
Ether
Oxirane
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	6.91	ALOGPS
logP	8.01	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.24 m³·mol⁻¹	ChemAxon
Polarizability	55.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.245	30932474
DeepCCS	[M+Na]+	213.411	30932474
AllCCS	[M+H]+	222.9	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	224.8	32859911
AllCCS	[M+Na]+	225.3	32859911
AllCCS	[M-H]-	212.5	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menatetrenone Epoxide	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O	4272.4	Standard polar	33892256
Menatetrenone Epoxide	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O	3335.3	Standard non polar	33892256
Menatetrenone Epoxide	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC12OC1(C)C(=O)C1=CC=CC=C1C2=O	3429.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Menatetrenone Epoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-5977400000-e1cd024a5c7ffd0e9470	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menatetrenone Epoxide 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 - Menatetrenone Epoxide 10V, Positive-QTOF	splash10-03e9-3125900000-0b7d05c84936210172cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menatetrenone Epoxide 20V, Positive-QTOF	splash10-01pn-5912000000-bd09150c7f4f8596b1e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menatetrenone Epoxide 40V, Positive-QTOF	splash10-05mn-4900000000-ed5171dc2595ba28c18a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menatetrenone Epoxide 10V, Negative-QTOF	splash10-0a4i-0000900000-4efdeeccd030bf3888b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menatetrenone Epoxide 20V, Negative-QTOF	splash10-0a4i-0402900000-848c9002ca25fc20cad0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menatetrenone Epoxide 40V, Negative-QTOF	splash10-05g0-1509100000-57946c8f83ceee7b8c5e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95670136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85141871

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Menatetrenone Epoxide (HMDB0254438)

MOL for HMDB0254438 (Menatetrenone Epoxide)

3D MOL for HMDB0254438 (Menatetrenone Epoxide)

3D SDF for HMDB0254438 (Menatetrenone Epoxide)

3D-SDF for HMDB0254438 (Menatetrenone Epoxide)

PDB for HMDB0254438 (Menatetrenone Epoxide)

3D PDB for HMDB0254438 (Menatetrenone Epoxide)

SMILES for HMDB0254438 (Menatetrenone Epoxide)

INCHI for HMDB0254438 (Menatetrenone Epoxide)

Structure for HMDB0254438 (Menatetrenone Epoxide)

3D Structure for HMDB0254438 (Menatetrenone Epoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra