MiMeDB: Showing metabocard for Alkanesulfonate (MMDBc0031904)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:54:18 UTC

Update Date

2024-04-30 19:53:41 UTC

Metabolite ID

MMDBc0031904

Metabolite Identification

Common Name

Alkanesulfonate

Description

NULL

Structure

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

HMDB0060353
     RDKit          3D
2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.4540    1.7512    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.8509    1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.2439    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.4416   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.8296   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    1.0134   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.0526   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.6794   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.2399   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.1127    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.3831    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.2930    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -0.9335   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    0.4810    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.2682    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -0.9251    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.5224    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    0.5903    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -1.1548   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.3799    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.1779    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    2.2140    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    0.6565    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    2.2084    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    2.0866   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.0595   -3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -1.7425   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.6308   -3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.7002   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -1.8707    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.1154    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.0191   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.7600   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.4497   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.2229    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.1109    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.0430    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.4711    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.7308   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.2999    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680    0.8331    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    1.5172    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -0.4954   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.2878   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -2.1416   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END


  Mrv0541 05161317552D          

 21 21  0  0  0  0            999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031904

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(=O)C(C)=C(C\C=C(/C)CCC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+

> <INCHI_KEY>
GKCNNWJPOJGTLV-UKTHLTGXSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.32517296525621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.284244383

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.941732563557345

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
89.46579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060353
     RDKit          3D
2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.4540    1.7512    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.8509    1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.2439    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.4416   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.8296   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    1.0134   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.0526   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.6794   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.2399   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.1127    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.3831    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.2930    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -0.9335   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    0.4810    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.2682    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -0.9251    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.5224    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    0.5903    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -1.1548   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.3799    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.1779    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    2.2140    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    0.6565    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    2.2084    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    2.0866   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.0595   -3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -1.7425   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.6308   -3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.7002   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -1.8707    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.1154    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.0191   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.7600   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.4497   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.2229    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.1109    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.0430    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.4711    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.7308   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.2999    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680    0.8331    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    1.5172    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -0.4954   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.2878   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -2.1416   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   21                                                            
CONECT    6    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    6   13                                                       
CONECT    9   10   13                                                       
CONECT   10    9   15                                                       
CONECT   11   16   17                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    8    9                                                  
CONECT   14    4   15   16                                                  
CONECT   15   10   14   18                                                  
CONECT   16   11   14   19                                                  
CONECT   17   11   18   21                                                  
CONECT   18   15   17   20                                                  
CONECT   19   16                                                            
CONECT   20   18                                                            
CONECT   21    5   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0060353
HETATM    1  C1  UNL     1       6.454   1.751   1.983  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.033   1.851   1.856  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.403   1.244   0.769  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.852   1.442  -0.459  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.227   0.830  -1.623  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.649   1.013  -2.794  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.045  -0.053  -1.473  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.413  -0.679  -2.651  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.612  -0.240  -0.260  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.423  -1.113   0.006  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.359  -0.383   0.694  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.864  -0.293   0.171  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.149  -0.933  -1.111  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.909   0.481   0.872  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.115  -0.268   1.321  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.913  -0.925   0.277  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.167  -0.522   0.077  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.754   0.590   0.913  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.015  -1.155  -0.967  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.244   0.380   0.927  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.800   0.178   2.088  1.00  0.00           O  
HETATM   22  H1  UNL     1       6.908   2.214   1.080  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.711   0.656   1.929  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.776   2.208   2.920  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.716   2.087  -0.571  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.580  -0.060  -3.060  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.179  -1.743  -2.547  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.192  -0.631  -3.475  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.112  -1.700  -0.847  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.816  -1.871   0.752  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.511   0.115   1.656  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.364  -2.019  -1.048  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.361  -0.760  -1.880  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.057  -0.450  -1.559  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.285   1.223   0.094  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.475   1.111   1.693  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.844  -1.043   2.102  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.770   0.471   1.865  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.577  -1.731  -0.346  1.00  0.00           H  
HETATM   40  H19 UNL     1      -5.799   0.300   1.981  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.768   0.833   0.540  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.144   1.517   0.782  1.00  0.00           H  
HETATM   43  H22 UNL     1      -6.884  -0.495  -1.201  1.00  0.00           H  
HETATM   44  H23 UNL     1      -5.400  -1.288  -1.878  1.00  0.00           H  
HETATM   45  H24 UNL     1      -6.401  -2.142  -0.628  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6    6    7
CONECT    7    8    9    9
CONECT    8   26   27   28
CONECT    9   10   20
CONECT   10   11   29   30
CONECT   11   12   12   31
CONECT   12   13   14
CONECT   13   32   33   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   17   39
CONECT   17   18   19
CONECT   18   40   41   42
CONECT   19   43   44   45
CONECT   20   21   21
END

HMDB0060353
     RDKit          3D
2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.4540    1.7512    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.8509    1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.2439    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.4416   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    0.8296   -1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    1.0134   -2.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.0526   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.6794   -2.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -0.2399   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -1.1127    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -0.3831    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -0.2930    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -0.9335   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    0.4810    0.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.2682    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -0.9251    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670   -0.5224    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    0.5903    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0155   -1.1548   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.3799    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.1779    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    2.2140    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    0.6565    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    2.2084    2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    2.0866   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.0595   -3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -1.7425   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.6308   -3.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.7002   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -1.8707    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.1154    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -2.0191   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.7600   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -0.4497   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.2229    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    1.1109    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -1.0430    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    0.4711    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.7308   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    0.2999    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680    0.8331    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    1.5172    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -0.4954   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.2878   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4008   -2.1416   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

Synonyms

Value	Source
Alkanesulfonic acid	Generator
Alkanesulphonate	Generator
Alkanesulphonic acid	Generator

Molecular Formula

C₁₈H₂₄O₃

Average Mass

288.3814

Monoisotopic Mass

288.172544634

IUPAC Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C(C)=C(C\C=C(/C)CCC=C(C)C)C1=O

InChI Identifier

InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+

InChI Key

GKCNNWJPOJGTLV-UKTHLTGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Monoterpenoid
Monocyclic monoterpenoid
Quinone
P-benzoquinone
Vinylogous ester
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.16	ALOGPS
logP	4.28	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.47 m³·mol⁻¹	ChemAxon
Polarizability	33.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00y0-6690000000-7a5287477e7efa6ad42d	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0390000000-13adeaaa7fe56e8df717	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-3970000000-7b43a420c387498f12a3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9300000000-aacb5ea6317d88b890f9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-5cdd985c9ca7f6895528	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1190000000-bca4f086f15a17ab5f0d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9560000000-3809915958556191d17a	2015-09-15	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193232	Ubiquinone biosynthesis protein COQ7 homolog	Unknown	Q99807	Homo sapiens
MMDBp0194193	2-methoxy-6-polyprenyl-1,4-benzoquinol methylase, mitochondrial	Unknown	Q5HYK3	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0060353

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17561

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10902296

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Alkanesulfonate (MMDBc0031904)

MOL for #<Metabolite:0x00007f46e41f01d0>

3D MOL for #<Metabolite:0x00007f46e41f01d0>

3D SDF for #<Metabolite:0x00007f46e41f01d0>

3D-SDF for #<Metabolite:0x00007f46e41f01d0>

PDB for #<Metabolite:0x00007f46e41f01d0>

3D PDB for #<Metabolite:0x00007f46e41f01d0>

SMILES for #<Metabolite:0x00007f46e41f01d0>

INCHI for #<Metabolite:0x00007f46e41f01d0>

Structure for #<Metabolite:0x00007f46e41f01d0>

3D Structure for #<Metabolite:0x00007f46e41f01d0>